3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate

C23H47NO6S2 — CID 172807719

IUPAC3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCC[N+]1(CCCS(=O)(=O)[O-])CC(C)C(CS(=O)(=O)O)C1
InChIInChI=1S/C23H47NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-24(17-15-18-31(25,26)27)19-22(2)23(20-24)21-32(28,29)30/h22-23H,3-21H2,1-2H3,(H-,25,26,27,28,29,30)
InChIKeyRSZMDIQJBRNYAQ-UHFFFAOYSA-N
MW497.76 g/mol
LogP4.59
Rot. Bonds19

About 3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate

3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 172807719) has the molecular formula C23H47NO6S2 and a molecular weight of 497.76 g/mol. Its IUPAC name is 3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate
PubChem CID172807719
Molecular FormulaC23H47NO6S2
Molecular Weight497.76 g/mol
Exact Mass497.28
IUPAC Name3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCC[N+]1(CCCS(=O)(=O)[O-])CC(C)C(CS(=O)(=O)O)C1
InChIInChI=1S/C23H47NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-24(17-15-18-31(25,26)27)19-22(2)23(20-24)21-32(28,29)30/h22-23H,3-21H2,1-2H3,(H-,25,26,27,28,29,30)
InChIKeyRSZMDIQJBRNYAQ-UHFFFAOYSA-N
XLogP4.59
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.76
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate (CID 172807719) is 3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate is CCCCCCCCCCCCCC[N+]1(CCCS(=O)(=O)[O-])CC(C)C(CS(=O)(=O)O)C1.
What is the InChIKey of 3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is RSZMDIQJBRNYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-24(17-15-18-31(25,26)27)19-22(2)23(20-24)21-32(28,29)30/h22-23H,3-21H2,1-2H3,(H-,25,26,27,28,29,30).
What are the key properties of 3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate?
3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 497.76 g/mol, XLogP of 4.59, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(sulfomethyl)-1-tetradecylpyrrolidin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 172807719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).