1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium

C35H55N2+ — CID 90703603

About 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium

1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium (PubChem CID 90703603) has the molecular formula C35H55N2+ and a molecular weight of 503.84 g/mol. Its IUPAC name is 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium.

Molecular Properties

• Compound Name: 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium
• PubChem CID: 90703603
• Molecular Formula: C35H55N2+
• Molecular Weight: 503.84 g/mol
• Exact Mass: 503.44
• IUPAC Name: 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium
• SMILES: CCCCc1cc(/N=[N+](\C)C(C)=Cc2cc(CC)c(CCCC)c(CCCC)c2)cc(C)c1CCCC
• InChI: InChI=1S/C35H55N2/c1-9-14-18-31-25-29(24-30(13-5)35(31)21-17-12-4)23-28(7)37(8)36-33-22-27(6)34(20-16-11-3)32(26-33)19-15-10-2/h22-26H,9-21H2,1-8H3/q+1/b28-23?,37-36+
• InChIKey: GFCVCZLFUNJHCH-QPJSSBEZSA-N
• XLogP: 10.71
• TPSA: 15.37 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.84
LogP ≤ 5	10.71
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium?

The IUPAC name of 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium (CID 90703603) is 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium.

What is the SMILES notation for 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium?

The canonical SMILES for 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium is CCCCc1cc(/N=[N+](\C)C(C)=Cc2cc(CC)c(CCCC)c(CCCC)c2)cc(C)c1CCCC.

What is the InChIKey of 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium?

The InChIKey is GFCVCZLFUNJHCH-QPJSSBEZSA-N. The full InChI is InChI=1S/C35H55N2/c1-9-14-18-31-25-29(24-30(13-5)35(31)21-17-12-4)23-28(7)37(8)36-33-22-27(6)34(20-16-11-3)32(26-33)19-15-10-2/h22-26H,9-21H2,1-8H3/q+1/b28-23?,37-36+.

What are the key properties of 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium?

1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium has a molecular weight of 503.84 g/mol, XLogP of 10.71, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium is sourced from PubChem (CID 90703603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).