[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

C34H48N2 — CID 87820595

About [3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87820595) has the molecular formula C34H48N2 and a molecular weight of 484.77 g/mol. Its IUPAC name is [3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87820595
• Molecular Formula: C34H48N2
• Molecular Weight: 484.77 g/mol
• Exact Mass: 484.38
• IUPAC Name: [3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC
• InChI: InChI=1S/C34H48N2/c1-5-9-13-18-28-20-16-22-30(26-28)34-32(24-14-10-6-2)31(23-12-8-4)33(36(34)35)29-21-15-19-27(25-29)17-11-7-3/h15-16,19-22,25-26H,5-14,17-18,23-24H2,1-4H3
• InChIKey: QFORWVYZDGKUEE-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 25.31 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.77
LogP ≤ 5	10.70
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 [3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87820595) is [3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC.

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

The InChIKey is QFORWVYZDGKUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2/c1-5-9-13-18-28-20-16-22-30(26-28)34-32(24-14-10-6-2)31(23-12-8-4)33(36(34)35)29-21-15-19-27(25-29)17-11-7-3/h15-16,19-22,25-26H,5-14,17-18,23-24H2,1-4H3.

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

[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 484.77 g/mol, XLogP of 10.70, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87820595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).