[4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

C48H74N2 — CID 87819090

About [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

[4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819090) has the molecular formula C48H74N2 and a molecular weight of 679.13 g/mol. Its IUPAC name is [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87819090
• Molecular Formula: C48H74N2
• Molecular Weight: 679.13 g/mol
• Exact Mass: 678.59
• IUPAC Name: [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCC=CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCCCCCC)c2)=C1CCCC
• InChI: InChI=1S/C48H74N2/c1-5-9-13-15-17-18-19-20-21-22-23-24-26-28-38-46-45(37-12-8-4)47(44-36-30-34-42(40-44)32-27-25-16-14-10-6-2)50(49)48(46)43-35-29-33-41(39-43)31-11-7-3/h28-30,33-36,38-40H,5-27,31-32,37H2,1-4H3
• InChIKey: ASPGZMGTUJDGKS-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 25.31 Ų
• Rotatable Bonds: 29
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.13
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87819090) is [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCC=CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCCCCCC)c2)=C1CCCC.

What is the InChIKey of [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is ASPGZMGTUJDGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N2/c1-5-9-13-15-17-18-19-20-21-22-23-24-26-28-38-46-45(37-12-8-4)47(44-36-30-34-42(40-44)32-27-25-16-14-10-6-2)50(49)48(46)43-35-29-33-41(39-43)31-11-7-3/h28-30,33-36,38-40H,5-27,31-32,37H2,1-4H3.

What are the key properties of [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 679.13 g/mol, XLogP of 15.94, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).