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

C37H52N2 — CID 87821844

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

[4-butyl-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821844) has the molecular formula C37H52N2 and a molecular weight of 524.84 g/mol. Its IUPAC name is [4-butyl-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [4-butyl-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87821844
• Molecular Formula: C37H52N2
• Molecular Weight: 524.84 g/mol
• Exact Mass: 524.41
• IUPAC Name: [4-butyl-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCC=CC1=C(c2cccc(CCCCCC)c2)[N+](=[N-])C(c2cccc(CCCCC)c2)=C1CCCC
• InChI: InChI=1S/C37H52N2/c1-5-9-13-16-21-31-23-19-25-33(29-31)37-35(27-17-14-10-6-2)34(26-12-8-4)36(39(37)38)32-24-18-22-30(28-32)20-15-11-7-3/h17-19,22-25,27-29H,5-16,20-21,26H2,1-4H3
• InChIKey: QGCDOENGKHMJGL-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 25.31 Ų
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.84
LogP ≤ 5	11.65
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-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [4-butyl-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87821844) is [4-butyl-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

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

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

The InChIKey is QGCDOENGKHMJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2/c1-5-9-13-16-21-31-23-19-25-33(29-31)37-35(27-17-14-10-6-2)34(26-12-8-4)36(39(37)38)32-24-18-22-30(28-32)20-15-11-7-3/h17-19,22-25,27-29H,5-16,20-21,26H2,1-4H3.

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

[4-butyl-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 524.84 g/mol, XLogP of 11.65, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-butyl-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).