3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid

C51H98N4O6S2+2 — CID 132543282

About 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 132543282) has the molecular formula C51H98N4O6S2+2 and a molecular weight of 927.50 g/mol. Its IUPAC name is 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 132543282
• Molecular Formula: C51H98N4O6S2+2
• Molecular Weight: 927.50 g/mol
• Exact Mass: 926.69
• IUPAC Name: 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCc1n(CCCCCn2cc[n+](CCCS(=O)(=O)O)c2CCCCCCCCCCCCCCCCC)cc[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C51H96N4O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-38-50-52(44-46-54(50)42-36-48-62(56,57)58)40-34-31-35-41-53-45-47-55(43-37-49-63(59,60)61)51(53)39-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-47H,3-43,48-49H2,1-2H3/p+2
• InChIKey: HNJGSOUYTYLELG-UHFFFAOYSA-P
• XLogP: 13.12
• TPSA: 126.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.50
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid (CID 132543282) is 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid is CCCCCCCCCCCCCCCCCc1n(CCCCCn2cc[n+](CCCS(=O)(=O)O)c2CCCCCCCCCCCCCCCCC)cc[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is HNJGSOUYTYLELG-UHFFFAOYSA-P. The full InChI is InChI=1S/C51H96N4O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-38-50-52(44-46-54(50)42-36-48-62(56,57)58)40-34-31-35-41-53-45-47-55(43-37-49-63(59,60)61)51(53)39-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-47H,3-43,48-49H2,1-2H3/p+2.

What are the key properties of 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 927.50 g/mol, XLogP of 13.12, 46 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 132543282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).