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

C38H54N2 — CID 87820433

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

[3-butyl-2-(3-butylphenyl)-4-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87820433) has the molecular formula C38H54N2 and a molecular weight of 538.86 g/mol. Its IUPAC name is [3-butyl-2-(3-butylphenyl)-4-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-butyl-2-(3-butylphenyl)-4-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87820433
• Molecular Formula: C38H54N2
• Molecular Weight: 538.86 g/mol
• Exact Mass: 538.43
• IUPAC Name: [3-butyl-2-(3-butylphenyl)-4-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCC=CC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC
• InChI: InChI=1S/C38H54N2/c1-5-9-13-14-15-16-18-28-36-35(27-12-8-4)37(33-25-19-23-31(29-33)21-11-7-3)40(39)38(36)34-26-20-24-32(30-34)22-17-10-6-2/h18-20,23-26,28-30H,5-17,21-22,27H2,1-4H3
• InChIKey: DTCDXZFQTCEFSY-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 25.31 Ų
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.86
LogP ≤ 5	12.04
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-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-butyl-2-(3-butylphenyl)-4-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87820433) is [3-butyl-2-(3-butylphenyl)-4-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

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

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

The InChIKey is DTCDXZFQTCEFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N2/c1-5-9-13-14-15-16-18-28-36-35(27-12-8-4)37(33-25-19-23-31(29-33)21-11-7-3)40(39)38(36)34-26-20-24-32(30-34)22-17-10-6-2/h18-20,23-26,28-30H,5-17,21-22,27H2,1-4H3.

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

[3-butyl-2-(3-butylphenyl)-4-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 538.86 g/mol, XLogP of 12.04, 19 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-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87820433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).