[4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium

C36H54N4+2 — CID 155634766

About [4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium

[4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium (PubChem CID 155634766) has the molecular formula C36H54N4+2 and a molecular weight of 542.86 g/mol. Its IUPAC name is [4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium.

Molecular Properties

• Compound Name: [4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
• PubChem CID: 155634766
• Molecular Formula: C36H54N4+2
• Molecular Weight: 542.86 g/mol
• Exact Mass: 542.43
• IUPAC Name: [4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
• SMILES: CC(C)CN(CC(C)C)c1ccc(N(C)c2ccc([N+](C)=C3C=CC(=[N+](CC(C)C)CC(C)C)C=C3)cc2)cc1
• InChI: InChI=1S/C36H54N4/c1-27(2)23-39(24-28(3)4)35-19-15-33(16-20-35)37(9)31-11-13-32(14-12-31)38(10)34-17-21-36(22-18-34)40(25-29(5)6)26-30(7)8/h11-22,27-30H,23-26H2,1-10H3/q+2
• InChIKey: HVJLQGCXGHGHFY-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.86
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?

The IUPAC name of [4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium (CID 155634766) is [4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium.

What is the SMILES notation for [4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?

The canonical SMILES for [4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium is CC(C)CN(CC(C)C)c1ccc(N(C)c2ccc([N+](C)=C3C=CC(=[N+](CC(C)C)CC(C)C)C=C3)cc2)cc1.

What is the InChIKey of [4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?

The InChIKey is HVJLQGCXGHGHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4/c1-27(2)23-39(24-28(3)4)35-19-15-33(16-20-35)37(9)31-11-13-32(14-12-31)38(10)34-17-21-36(22-18-34)40(25-29(5)6)26-30(7)8/h11-22,27-30H,23-26H2,1-10H3/q+2.

What are the key properties of [4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?

[4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium has a molecular weight of 542.86 g/mol, XLogP of 8.18, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[bis(2-methylpropyl)amino]-N-methylanilino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium is sourced from PubChem (CID 155634766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).