[3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide

C101H176N2 — CID 87819337

About [3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide

[3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819337) has the molecular formula C101H176N2 and a molecular weight of 1418.53 g/mol. Its IUPAC name is [3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87819337
• Molecular Formula: C101H176N2
• Molecular Weight: 1418.53 g/mol
• Exact Mass: 1417.38
• IUPAC Name: [3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCCC=CC1=C(c2ccccc2CCC(C=C(CCCC)CCCCCCCCCCCCCCCCCCC)CCCC)[N+](=[N-])C(c2ccccc2CCC(C=C(CCCC)CCCCCCCCCCCCCCCCCCC)CCCC)=C1CCCC
• InChI: InChI=1S/C101H176N2/c1-9-17-25-28-31-34-37-40-43-45-48-50-53-56-59-62-65-76-90(72-20-12-4)88-92(74-22-14-6)84-86-94-78-68-70-81-96(94)100-98(80-24-16-8)99(83-67-64-61-58-55-52-47-42-39-36-33-30-27-19-11-3)101(103(100)102)97-82-71-69-79-95(97)87-85-93(75-23-15-7)89-91(73-21-13-5)77-66-63-60-57-54-51-49-46-44-41-38-35-32-29-26-18-10-2/h67-71,78-79,81-83,88-89,92-93H,9-66,72-77,80,84-87H2,1-8H3
• InChIKey: ORQHWYKOLQOVOD-UHFFFAOYSA-N
• XLogP: 35.88
• TPSA: 25.31 Ų
• Rotatable Bonds: 76
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1418.53
LogP ≤ 5	35.88
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 [3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide (CID 87819337) is [3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCC=CC1=C(c2ccccc2CCC(C=C(CCCC)CCCCCCCCCCCCCCCCCCC)CCCC)[N+](=[N-])C(c2ccccc2CCC(C=C(CCCC)CCCCCCCCCCCCCCCCCCC)CCCC)=C1CCCC.

What is the InChIKey of [3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide?

The InChIKey is ORQHWYKOLQOVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H176N2/c1-9-17-25-28-31-34-37-40-43-45-48-50-53-56-59-62-65-76-90(72-20-12-4)88-92(74-22-14-6)84-86-94-78-68-70-81-96(94)100-98(80-24-16-8)99(83-67-64-61-58-55-52-47-42-39-36-33-30-27-19-11-3)101(103(100)102)97-82-71-69-79-95(97)87-85-93(75-23-15-7)89-91(73-21-13-5)77-66-63-60-57-54-51-49-46-44-41-38-35-32-29-26-18-10-2/h67-71,78-79,81-83,88-89,92-93H,9-66,72-77,80,84-87H2,1-8H3.

What are the key properties of [3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide?

[3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 1418.53 g/mol, XLogP of 35.88, 76 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[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).