(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium

C37H51N2+ — CID 90717182

About (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium

(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium (PubChem CID 90717182) has the molecular formula C37H51N2+ and a molecular weight of 523.83 g/mol. Its IUPAC name is (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium.

Molecular Properties

• Compound Name: (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
• PubChem CID: 90717182
• Molecular Formula: C37H51N2+
• Molecular Weight: 523.83 g/mol
• Exact Mass: 523.40
• IUPAC Name: (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
• SMILES: CCCCCCc1cc(C=C(CC)/[N+](C)=N/c2cc(CC)c(CCCC)c(-c3ccccc3)c2)cc(C)c1C
• InChI: InChI=1S/C37H51N2/c1-8-12-14-16-21-33-24-30(23-28(5)29(33)6)25-35(11-4)39(7)38-34-26-31(10-3)36(22-13-9-2)37(27-34)32-19-17-15-18-20-32/h15,17-20,23-27H,8-14,16,21-22H2,1-7H3/q+1/b35-25?,39-38+
• InChIKey: DCPRKMAYPBXJPB-SVRRCYCCSA-N
• XLogP: 11.18
• TPSA: 15.37 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.83
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium?

The IUPAC name of (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium (CID 90717182) is (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium.

What is the SMILES notation for (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium?

The canonical SMILES for (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium is CCCCCCc1cc(C=C(CC)/[N+](C)=N/c2cc(CC)c(CCCC)c(-c3ccccc3)c2)cc(C)c1C.

What is the InChIKey of (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium?

The InChIKey is DCPRKMAYPBXJPB-SVRRCYCCSA-N. The full InChI is InChI=1S/C37H51N2/c1-8-12-14-16-21-33-24-30(23-28(5)29(33)6)25-35(11-4)39(7)38-34-26-31(10-3)36(22-13-9-2)37(27-34)32-19-17-15-18-20-32/h15,17-20,23-27H,8-14,16,21-22H2,1-7H3/q+1/b35-25?,39-38+.

What are the key properties of (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium?

(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium has a molecular weight of 523.83 g/mol, XLogP of 11.18, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium is sourced from PubChem (CID 90717182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).