carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium

C71H131CoN4O6- — CID 159721589

About carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium

carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium (PubChem CID 159721589) has the molecular formula C71H131CoN4O6- and a molecular weight of 1195.78 g/mol. Its IUPAC name is carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium.

Molecular Properties

• Compound Name: carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium
• PubChem CID: 159721589
• Molecular Formula: C71H131CoN4O6-
• Molecular Weight: 1195.78 g/mol
• Exact Mass: 1194.94
• IUPAC Name: carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium
• SMILES: C.CCCCC(C)(CCCC)c1cc(C)c(O)c(/C=N/C2CCCCC2/N=C/c2cc(C(C)(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C)c2O)c1.O=C(O)CC(=O)O.[CH3-].[CH3-].[CH3-].[Co]
• InChI: InChI=1S/C64H112N4O2.C3H4O4.CH4.3CH3.Co/c1-13-21-35-63(11,36-22-14-2)57-47-53(9)61(69)55(49-57)51-65-59-33-29-30-34-60(59)66-52-56-50-58(48-54(10)62(56)70)64(12,37-31-45-67(39-23-15-3,40-24-16-4)41-25-17-5)38-32-46-68(42-26-18-6,43-27-19-7)44-28-20-8;4-2(5)1-3(6)7;;;;;/h47-52,59-60H,13-46H2,1-12H3;1H2,(H,4,5)(H,6,7);1H4;3*1H3;/q;;;3*-1;/p+2
• InChIKey: JXCNPPPKBFXDNY-UHFFFAOYSA-P
• XLogP: 18.98
• TPSA: 139.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.78
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium?

The IUPAC name of carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium (CID 159721589) is carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium.

What is the SMILES notation for carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium?

The canonical SMILES for carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium is C.CCCCC(C)(CCCC)c1cc(C)c(O)c(/C=N/C2CCCCC2/N=C/c2cc(C(C)(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C)c2O)c1.O=C(O)CC(=O)O.[CH3-].[CH3-].[CH3-].[Co].

What is the InChIKey of carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium?

The InChIKey is JXCNPPPKBFXDNY-UHFFFAOYSA-P. The full InChI is InChI=1S/C64H112N4O2.C3H4O4.CH4.3CH3.Co/c1-13-21-35-63(11,36-22-14-2)57-47-53(9)61(69)55(49-57)51-65-59-33-29-30-34-60(59)66-52-56-50-58(48-54(10)62(56)70)64(12,37-31-45-67(39-23-15-3,40-24-16-4)41-25-17-5)38-32-46-68(42-26-18-6,43-27-19-7)44-28-20-8;4-2(5)1-3(6)7;;;;;/h47-52,59-60H,13-46H2,1-12H3;1H2,(H,4,5)(H,6,7);1H4;3*1H3;/q;;;3*-1;/p+2.

What are the key properties of carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium?

carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium has a molecular weight of 1195.78 g/mol, XLogP of 18.98, 40 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium is sourced from PubChem (CID 159721589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).