3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid

C40H76N4O6S2+2 — CID 132543278

IUPAC3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCCCCCCCCCCc1n(CCCCCCn2cc[n+](CCCS(=O)(=O)O)c2CCCCCCCCCCC)cc[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C40H74N4O6S2/c1-3-5-7-9-11-13-15-17-21-27-39-41(33-35-43(39)31-25-37-51(45,46)47)29-23-19-20-24-30-42-34-36-44(32-26-38-52(48,49)50)40(42)28-22-18-16-14-12-10-8-6-4-2/h33-36H,3-32,37-38H2,1-2H3/p+2
InChIKeyLXUILHCPBVZZAE-UHFFFAOYSA-P
MW773.20 g/mol
LogP8.83
Rot. Bonds35

About 3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid

3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 132543278) has the molecular formula C40H76N4O6S2+2 and a molecular weight of 773.20 g/mol. Its IUPAC name is 3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID132543278
Molecular FormulaC40H76N4O6S2+2
Molecular Weight773.20 g/mol
Exact Mass772.52
IUPAC Name3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCCCCCCCCCCc1n(CCCCCCn2cc[n+](CCCS(=O)(=O)O)c2CCCCCCCCCCC)cc[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C40H74N4O6S2/c1-3-5-7-9-11-13-15-17-21-27-39-41(33-35-43(39)31-25-37-51(45,46)47)29-23-19-20-24-30-42-34-36-44(32-26-38-52(48,49)50)40(42)28-22-18-16-14-12-10-8-6-4-2/h33-36H,3-32,37-38H2,1-2H3/p+2
InChIKeyLXUILHCPBVZZAE-UHFFFAOYSA-P
XLogP8.83
TPSA126.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.20
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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
3-[2-heptadecyl-3-[5-[2-heptadecyl-3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-1-yl]propane-1-sulfonate
CID 132543281
1-dodecyl-3-nonadecyl-2-tetradecylimidazol-3-ium
CID 87809341
1-hexyl-2-octyl-3-pentadecylimidazol-3-ium
CID 87808937
1,3-didecyl-2-octadecylimidazol-1-ium
CID 87807256
1,3-dihexadecyl-2-octylimidazol-1-ium
CID 87896487
1-heptadecyl-3-nonadecyl-2-octylimidazol-1-ium
CID 87805404
1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium
CID 87895620
2-dodecyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87812045
2-tetradecyl-1,3-di(tridecyl)imidazol-1-ium
CID 87805095
2-heptyl-1-nonyl-3-octadecylimidazol-1-ium
CID 87807588
1-dodecyl-2,3-di(tridecyl)imidazol-3-ium
CID 87895301

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid (CID 132543278) is 3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid is CCCCCCCCCCCc1n(CCCCCCn2cc[n+](CCCS(=O)(=O)O)c2CCCCCCCCCCC)cc[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is LXUILHCPBVZZAE-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H74N4O6S2/c1-3-5-7-9-11-13-15-17-21-27-39-41(33-35-43(39)31-25-37-51(45,46)47)29-23-19-20-24-30-42-34-36-44(32-26-38-52(48,49)50)40(42)28-22-18-16-14-12-10-8-6-4-2/h33-36H,3-32,37-38H2,1-2H3/p+2.
What are the key properties of 3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid?
3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 773.20 g/mol, XLogP of 8.83, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[3-(3-sulfopropyl)-2-undecylimidazol-3-ium-1-yl]hexyl]-2-undecylimidazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 132543278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).