4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol

C45H69N4O2+ — CID 140659402

About 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol

4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol (PubChem CID 140659402) has the molecular formula C45H69N4O2+ and a molecular weight of 698.07 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol
• PubChem CID: 140659402
• Molecular Formula: C45H69N4O2+
• Molecular Weight: 698.07 g/mol
• Exact Mass: 697.54
• IUPAC Name: 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol
• SMILES: CC(C)(C)c1cc(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(CCCCN2CCC[N+]3=C2CCCCC3)c1
• InChI: InChI=1S/C45H68N4O2/c1-43(2,3)35-26-32(18-14-16-23-49-25-17-24-48-22-15-10-11-21-40(48)49)41(50)33(27-35)30-46-38-19-12-13-20-39(38)47-31-34-28-36(44(4,5)6)29-37(42(34)51)45(7,8)9/h26-31,38-39H,10-25H2,1-9H3,(H-,46,47,50,51)/p+1
• InChIKey: DAMNAOZSWMRJLQ-UHFFFAOYSA-O
• XLogP: 9.85
• TPSA: 71.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.07
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol?

The IUPAC name of 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol (CID 140659402) is 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol?

The canonical SMILES for 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol is CC(C)(C)c1cc(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(CCCCN2CCC[N+]3=C2CCCCC3)c1.

What is the InChIKey of 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol?

The InChIKey is DAMNAOZSWMRJLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H68N4O2/c1-43(2,3)35-26-32(18-14-16-23-49-25-17-24-48-22-15-10-11-21-40(48)49)41(50)33(27-35)30-46-38-19-12-13-20-39(38)47-31-34-28-36(44(4,5)6)29-37(42(34)51)45(7,8)9/h26-31,38-39H,10-25H2,1-9H3,(H-,46,47,50,51)/p+1.

What are the key properties of 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol?

4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol has a molecular weight of 698.07 g/mol, XLogP of 9.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol is sourced from PubChem (CID 140659402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).