[2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide

C46H66N2 — CID 87820696

About [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide

[2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87820696) has the molecular formula C46H66N2 and a molecular weight of 647.05 g/mol. Its IUPAC name is [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87820696
• Molecular Formula: C46H66N2
• Molecular Weight: 647.05 g/mol
• Exact Mass: 646.52
• IUPAC Name: [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCC=CCCc1ccccc1C1=C(C=CCCCCCCCCC)C(CCCCC)=C(c2ccccc2CCC=CCCC)[N+]1=[N-]
• InChI: InChI=1S/C46H66N2/c1-5-9-13-16-17-18-19-22-26-38-44-43(37-23-12-8-4)45(41-35-29-27-33-39(41)31-24-20-14-10-6-2)48(47)46(44)42-36-30-28-34-40(42)32-25-21-15-11-7-3/h14-15,20-21,26-30,33-36,38H,5-13,16-19,22-25,31-32,37H2,1-4H3
• InChIKey: RUBGTBWDYFVLHM-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 25.31 Ų
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.05
LogP ≤ 5	14.71
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide (CID 87820696) is [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide is CCCC=CCCc1ccccc1C1=C(C=CCCCCCCCCC)C(CCCCC)=C(c2ccccc2CCC=CCCC)[N+]1=[N-].

What is the InChIKey of [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide?

The InChIKey is RUBGTBWDYFVLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N2/c1-5-9-13-16-17-18-19-22-26-38-44-43(37-23-12-8-4)45(41-35-29-27-33-39(41)31-24-20-14-10-6-2)48(47)46(44)42-36-30-28-34-40(42)32-25-21-15-11-7-3/h14-15,20-21,26-30,33-36,38H,5-13,16-19,22-25,31-32,37H2,1-4H3.

What are the key properties of [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide?

[2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 647.05 g/mol, XLogP of 14.71, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87820696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).