carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid

C63H97CoN8O6+ — CID 157361754

About carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid

carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid (PubChem CID 157361754) has the molecular formula C63H97CoN8O6+ and a molecular weight of 1121.45 g/mol. Its IUPAC name is carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid.

Molecular Properties

• Compound Name: carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid
• PubChem CID: 157361754
• Molecular Formula: C63H97CoN8O6+
• Molecular Weight: 1121.45 g/mol
• Exact Mass: 1120.69
• IUPAC Name: carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid
• SMILES: C[N+]1=C2N(CCCCc3cc(/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c(/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)cc3CCCCN3CCCN4CCC[N+](C)=C34)CCCN2CCC1.O=C(O)C(=O)O.[CH3-].[Co]
• InChI: InChI=1S/C60H90N8O2.C2H2O4.CH3.Co/c1-57(2,3)47-35-45(53(69)49(39-47)59(7,8)9)41-61-51-37-43(23-15-17-27-65-31-21-33-67-29-19-25-63(13)55(65)67)44(24-16-18-28-66-32-22-34-68-30-20-26-64(14)56(66)68)38-52(51)62-42-46-36-48(58(4,5)6)40-50(54(46)70)60(10,11)12;3-1(4)2(5)6;;/h35-42H,15-34H2,1-14H3;(H,3,4)(H,5,6);1H3;/q;;-1;/p+2
• InChIKey: LDCCQPIIBXDXLY-UHFFFAOYSA-P
• XLogP: 10.86
• TPSA: 158.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.45
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid?

The IUPAC name of carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid (CID 157361754) is carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid.

What is the SMILES notation for carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid?

The canonical SMILES for carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid is C[N+]1=C2N(CCCCc3cc(/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c(/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)cc3CCCCN3CCCN4CCC[N+](C)=C34)CCCN2CCC1.O=C(O)C(=O)O.[CH3-].[Co].

What is the InChIKey of carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid?

The InChIKey is LDCCQPIIBXDXLY-UHFFFAOYSA-P. The full InChI is InChI=1S/C60H90N8O2.C2H2O4.CH3.Co/c1-57(2,3)47-35-45(53(69)49(39-47)59(7,8)9)41-61-51-37-43(23-15-17-27-65-31-21-33-67-29-19-25-63(13)55(65)67)44(24-16-18-28-66-32-22-34-68-30-20-26-64(14)56(66)68)38-52(51)62-42-46-36-48(58(4,5)6)40-50(54(46)70)60(10,11)12;3-1(4)2(5)6;;/h35-42H,15-34H2,1-14H3;(H,3,4)(H,5,6);1H3;/q;;-1;/p+2.

What are the key properties of carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid?

carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid has a molecular weight of 1121.45 g/mol, XLogP of 10.86, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid is sourced from PubChem (CID 157361754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).