[3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide

C77H132N2 — CID 87818229

About [3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818229) has the molecular formula C77H132N2 and a molecular weight of 1085.92 g/mol. Its IUPAC name is [3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87818229
• Molecular Formula: C77H132N2
• Molecular Weight: 1085.92 g/mol
• Exact Mass: 1085.04
• IUPAC Name: [3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)=C1CCCC
• InChI: InChI=1S/C77H132N2/c1-9-17-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-53-61-75-74(58-24-16-8)76(70-62-66(54-47-18-10-2)72(59-51-22-14-6)67(63-70)55-48-19-11-3)79(78)77(75)71-64-68(56-49-20-12-4)73(60-52-23-15-7)69(65-71)57-50-21-13-5/h53,61-65H,9-52,54-60H2,1-8H3
• InChIKey: KAABLIBWTMEREZ-UHFFFAOYSA-N
• XLogP: 26.38
• TPSA: 25.31 Ų
• Rotatable Bonds: 54
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.92
LogP ≤ 5	26.38
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-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818229) is [3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)=C1CCCC.

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

The InChIKey is KAABLIBWTMEREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H132N2/c1-9-17-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-53-61-75-74(58-24-16-8)76(70-62-66(54-47-18-10-2)72(59-51-22-14-6)67(63-70)55-48-19-11-3)79(78)77(75)71-64-68(56-49-20-12-4)73(60-52-23-15-7)69(65-71)57-50-21-13-5/h53,61-65H,9-52,54-60H2,1-8H3.

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

[3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 1085.92 g/mol, XLogP of 26.38, 54 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-heptacos-1-enyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).