cobalt(2+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1$l^{5},3-benzodiazol-1-ylium formonitrile

• ChemBase ID: 106165
• Molecular Formular: C63H89CoN14O14P
• Molecular Mass: 1356.373121
• Monoisotopic Mass: 1355.57522523
• SMILES: [Co+2].CC(C/N=C(\O)/CCC1(C)C(CC(=N)O)C2N=C1/C(=C/1\N=C(/C=C/3\N=C(/C(=C/4\NC2(C)C(C)(CC(=N)O)C4CCC(=N)[O-])/C)C(C)(CC(=N)O)C3CCC(=N)[O-])C(C)(C)C1CCC(=N)[O-])/C)OP(=O)(O)OC1C(O)C(OC1CO)[n+]1c[nH]c2c1cc(C)c(C)c2.C#N
• Canonical SMILES: OCC1OC(C(C1OP(=O)(OC(C/N=C(/CCC1(C)C2=NC(C1CC(=N)O)C1(C)N/C(=C(/C)\C3=N/C(=C\C4=N/C(=C\2/C)/C(CCC(=N)[O-])C4(C)C)/C(C3(C)CC(=N)O)CCC(=N)[O-])/C(C1(C)CC(=N)O)CCC(=N)[O-])\O)C)O)O)[n+]1c[nH]c2c1cc(C)c(c2)C.C#N.[Co+2]
• InChI: InChI=1S/C62H90N13O14P.CHN.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);1H;/q;;+2/p-2
• InChIKey: LPUQCFRKECUGKA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: cobalt(2+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1$l^{5},3-benzodiazol-1-ylium formonitrile
• IUPAC Traditional name: cobalt(2+) 1-[3-hydroxy-4-({hydroxy[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxyphosphoryl}oxy)-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1$l^{5},3-benzodiazol-1-ylium cyclon
• Synonyms: Cyanocobalamin; Anacobin; Betalin; Crystamin; 5,6-Dimethylbenzimidazolycobamide cyanide; rubramin; Bevidox; Cobalin; Factor II; Lactobacillus lactis dorner factor; VITAMIN B12, USP GRADE

Database IDs

• CAS Number: 68-19-9
• EC Number: 200-680-0
• PubChem SID: 162092976
• PubChem CID: 71299736

CALCULATED PROPERTIES

• Acid pKa: 1.8094888
• H Acceptors: 23
• H Donor: 15
• LogD (pH = 5.5): -3.224095
• LogD (pH = 7.4): -3.1378634
• Log P: -3.0550516
• Molar Refractivity: 430.8376 cm^3
• Polarizability: 129.32787 Å^3
• Polar Surface Area: 479.79 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• Storage Condition: 2-8°C, Desiccate
• RTECS: GG3750000
• Risk Statements: R:43
• Safety Statements: S:28-36

Product Information

• Grade: USP