[3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide

C48H76N2 — CID 87818953

About [3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818953) has the molecular formula C48H76N2 and a molecular weight of 681.15 g/mol. Its IUPAC name is [3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87818953
• Molecular Formula: C48H76N2
• Molecular Weight: 681.15 g/mol
• Exact Mass: 680.60
• IUPAC Name: [3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCc1cc(C2=C(C)C(CCCC)=C(c3cc(CCCC)c(CCCC)c(CCCC)c3)[N+]2=[N-])cc(CCCCC)c1CCCCC
• InChI: InChI=1S/C48H76N2/c1-9-16-23-28-40-33-42(34-41(29-24-17-10-2)46(40)32-25-18-11-3)47-37(8)44(30-21-14-6)48(50(47)49)43-35-38(26-19-12-4)45(31-22-15-7)39(36-43)27-20-13-5/h33-36H,9-32H2,1-8H3
• InChIKey: XZFOQUZMKOTJEA-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 25.31 Ų
• Rotatable Bonds: 26
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.15
LogP ≤ 5	15.29
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-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818953) is [3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCc1cc(C2=C(C)C(CCCC)=C(c3cc(CCCC)c(CCCC)c(CCCC)c3)[N+]2=[N-])cc(CCCCC)c1CCCCC.

What is the InChIKey of [3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is XZFOQUZMKOTJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76N2/c1-9-16-23-28-40-33-42(34-41(29-24-17-10-2)46(40)32-25-18-11-3)47-37(8)44(30-21-14-6)48(50(47)49)43-35-38(26-19-12-4)45(31-22-15-7)39(36-43)27-20-13-5/h33-36H,9-32H2,1-8H3.

What are the key properties of [3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 681.15 g/mol, XLogP of 15.29, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).