carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol

C53H87CrN6O5+ — CID 157238898

About carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol

carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol (PubChem CID 157238898) has the molecular formula C53H87CrN6O5+ and a molecular weight of 940.31 g/mol. Its IUPAC name is carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol.

Molecular Properties

• Compound Name: carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol
• PubChem CID: 157238898
• Molecular Formula: C53H87CrN6O5+
• Molecular Weight: 940.31 g/mol
• Exact Mass: 939.61
• IUPAC Name: carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol
• SMILES: C[N+]1=CN(CCCCC2(CCCCN3C=[N+](C)CC3)CC(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C2)CC1.O=C(O)O.[CH3-].[Cr]
• InChI: InChI=1S/C51H80N6O2.CH2O3.CH3.Cr/c1-47(2,3)39-27-37(45(58)41(29-39)49(7,8)9)33-52-43-31-51(19-15-17-21-56-25-23-54(13)35-56,20-16-18-22-57-26-24-55(14)36-57)32-44(43)53-34-38-28-40(48(4,5)6)30-42(46(38)59)50(10,11)12;2-1(3)4;;/h27-30,33-36,43-44H,15-26,31-32H2,1-14H3;(H2,2,3,4);1H3;/q;;-1;/p+2
• InChIKey: ODYOOLYLMUZJEG-UHFFFAOYSA-P
• XLogP: 10.33
• TPSA: 135.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.31
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol?

The IUPAC name of carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol (CID 157238898) is carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol.

What is the SMILES notation for carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol?

The canonical SMILES for carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol is C[N+]1=CN(CCCCC2(CCCCN3C=[N+](C)CC3)CC(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C2)CC1.O=C(O)O.[CH3-].[Cr].

What is the InChIKey of carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol?

The InChIKey is ODYOOLYLMUZJEG-UHFFFAOYSA-P. The full InChI is InChI=1S/C51H80N6O2.CH2O3.CH3.Cr/c1-47(2,3)39-27-37(45(58)41(29-39)49(7,8)9)33-52-43-31-51(19-15-17-21-56-25-23-54(13)35-56,20-16-18-22-57-26-24-55(14)36-57)32-44(43)53-34-38-28-40(48(4,5)6)30-42(46(38)59)50(10,11)12;2-1(3)4;;/h27-30,33-36,43-44H,15-26,31-32H2,1-14H3;(H2,2,3,4);1H3;/q;;-1;/p+2.

What are the key properties of carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol?

carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol has a molecular weight of 940.31 g/mol, XLogP of 10.33, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;carbonic acid;chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,4-bis[4-(3-methyl-4,5-dihydroimidazol-3-ium-1-yl)butyl]cyclopentyl]iminomethyl]phenol is sourced from PubChem (CID 157238898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).