Chemical substance record

Cyanocob(III)alamin

68-19-9C₆₃H₈₈CoN₁₄O₁₄P1355.388 g/mol

Coordination CompoundChEBI source record

A complex cob(III)alamin in which cobalt is positioned in the centre of a planar corrin tetrapyrrole ring and bound axially to a 5,6-dimethylbenzimidazole moiety and a cyano group. It is one of several forms of the vitamin known as vitamin B12. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	68-19-9	ChEBI ↗
Molecular formula	C₆₃H₈₈CoN₁₄O₁₄P	ChEBI ↗
Molar mass	1355.388 g/mol	ChEBI ↗
Monoisotopic mass	1354.5674 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:17439	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	1355.4 g/mol	PubChem ↗
Exact mass	1354.567399 Da	PubChem ↗
Topological polar surface area (Å²)	497	PubChem ↗
H-bond donors	12	PubChem ↗
H-bond acceptors	22	PubChem ↗
Rotatable bonds	26	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

cyanocob(III)alamin

IUPAC name

Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide

InChIKey

RMRCNWBMXRMIRW-WZHZPDAFSA-L

SMILES

[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@]([H])(C)OP(=O)([O-])O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc54)[Co-3]456([C]#N)[N]1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O

InChI

InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

Names & synonyms

Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamidecyanocobalamin

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

R-cob(III)alaminChEBI parent class · 140785 ↗cob(III)alaminsChEBI parent class · 23333 ↗

coordination entity organic heterocyclic compound organic molecular entity

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.000737796 mol

Uses 1355.388 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 63 atoms

55.83%

O

Oxygen · 14 atoms

16.53%

N

Nitrogen · 14 atoms

14.47%

H

Hydrogen · 88 atoms

6.54%

Co

Cobalt · 1 atom

4.35%

P

Phosphorus · 1 atom

2.29%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Identification and characterization of epitopes from influenza A virus hemagglutinin that induce broadly cross-reactive antibodies. ↗International journal of molecular medicine · 2018 Mar · PMID 29286160

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:17439

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 166596686 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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