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

C41H62N2 — CID 87817930

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

[3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817930) has the molecular formula C41H62N2 and a molecular weight of 582.96 g/mol. Its IUPAC name is [3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87817930
• Molecular Formula: C41H62N2
• Molecular Weight: 582.96 g/mol
• Exact Mass: 582.49
• IUPAC Name: [3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCC1=C(c2cc(CC)c(CC)c(CC)c2)[N+](=[N-])C(c2cc(CC)c(CC)c(CC)c2)=C1CCCCC
• InChI: InChI=1S/C41H62N2/c1-9-17-19-20-21-23-25-39-38(24-22-18-10-2)40(34-26-30(11-3)36(15-7)31(12-4)27-34)43(42)41(39)35-28-32(13-5)37(16-8)33(14-6)29-35/h26-29H,9-25H2,1-8H3
• InChIKey: BNNRTJWNRVJAHO-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 25.31 Ų
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.96
LogP ≤ 5	12.56
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-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87817930) is [3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC1=C(c2cc(CC)c(CC)c(CC)c2)[N+](=[N-])C(c2cc(CC)c(CC)c(CC)c2)=C1CCCCC.

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

The InChIKey is BNNRTJWNRVJAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2/c1-9-17-19-20-21-23-25-39-38(24-22-18-10-2)40(34-26-30(11-3)36(15-7)31(12-4)27-34)43(42)41(39)35-28-32(13-5)37(16-8)33(14-6)29-35/h26-29H,9-25H2,1-8H3.

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

[3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 582.96 g/mol, XLogP of 12.56, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).