[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide

C46H72N2 — CID 87820567

About [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87820567) has the molecular formula C46H72N2 and a molecular weight of 653.10 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87820567
• Molecular Formula: C46H72N2
• Molecular Weight: 653.10 g/mol
• Exact Mass: 652.57
• IUPAC Name: [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCc1cc(CCCCCC)cc(C2=CC(CCCC)=C(c3cc(CCCCCC)cc(CCCCCCC)c3)[N+]2=[N-])c1
• InChI: InChI=1S/C46H72N2/c1-6-11-16-20-24-28-39-31-38(26-22-18-13-8-3)33-43(34-39)45-37-42(30-15-10-5)46(48(45)47)44-35-40(27-23-19-14-9-4)32-41(36-44)29-25-21-17-12-7-2/h31-37H,6-30H2,1-5H3
• InChIKey: VDFAJEMOOYJRQA-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 25.31 Ų
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.10
LogP ≤ 5	14.95
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-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87820567) is [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCc1cc(CCCCCC)cc(C2=CC(CCCC)=C(c3cc(CCCCCC)cc(CCCCCCC)c3)[N+]2=[N-])c1.

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

The InChIKey is VDFAJEMOOYJRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N2/c1-6-11-16-20-24-28-39-31-38(26-22-18-13-8-3)33-43(34-39)45-37-42(30-15-10-5)46(48(45)47)44-35-40(27-23-19-14-9-4)32-41(36-44)29-25-21-17-12-7-2/h31-37H,6-30H2,1-5H3.

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

[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 653.10 g/mol, XLogP of 14.95, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87820567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).