[3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide

C34H48N2 — CID 87819847

About [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819847) has the molecular formula C34H48N2 and a molecular weight of 484.77 g/mol. Its IUPAC name is [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87819847
• Molecular Formula: C34H48N2
• Molecular Weight: 484.77 g/mol
• Exact Mass: 484.38
• IUPAC Name: [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCC1=C(c2cc(C)c(C)c(C)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1CCCC
• InChI: InChI=1S/C34H48N2/c1-9-11-13-14-15-16-18-32-31(17-12-10-2)33(29-19-23(3)27(7)24(4)20-29)36(35)34(32)30-21-25(5)28(8)26(6)22-30/h19-22H,9-18H2,1-8H3
• InChIKey: OZEFJYCLGBOMAN-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 25.31 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.77
LogP ≤ 5	10.65
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 [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87819847) is [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC1=C(c2cc(C)c(C)c(C)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1CCCC.

What is the InChIKey of [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is OZEFJYCLGBOMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2/c1-9-11-13-14-15-16-18-32-31(17-12-10-2)33(29-19-23(3)27(7)24(4)20-29)36(35)34(32)30-21-25(5)28(8)26(6)22-30/h19-22H,9-18H2,1-8H3.

What are the key properties of [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 484.77 g/mol, XLogP of 10.65, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-octyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).