[2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide

C39H58N2 — CID 87818741

About [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide

[2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818741) has the molecular formula C39H58N2 and a molecular weight of 554.91 g/mol. Its IUPAC name is [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87818741
• Molecular Formula: C39H58N2
• Molecular Weight: 554.91 g/mol
• Exact Mass: 554.46
• IUPAC Name: [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCC1=C(c2cc(C)cc(C)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCCC
• InChI: InChI=1S/C39H58N2/c1-7-11-15-16-17-19-23-37-36(22-18-12-8-2)39(41(40)38(37)34-25-30(5)24-31(6)26-34)35-28-32(20-13-9-3)27-33(29-35)21-14-10-4/h24-29H,7-23H2,1-6H3
• InChIKey: XWQJCSLZJXCRFH-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 25.31 Ų
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.91
LogP ≤ 5	12.49
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 [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide (CID 87818741) is [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC1=C(c2cc(C)cc(C)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCCC.

What is the InChIKey of [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide?

The InChIKey is XWQJCSLZJXCRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N2/c1-7-11-15-16-17-19-23-37-36(22-18-12-8-2)39(41(40)38(37)34-25-30(5)24-31(6)26-34)35-28-32(20-13-9-3)27-33(29-35)21-14-10-4/h24-29H,7-23H2,1-6H3.

What are the key properties of [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide?

[2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 554.91 g/mol, XLogP of 12.49, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-4-octyl-3-pentylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).