3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate

C16H35NO3S — CID 18008757

IUPAC3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCC[NH+](C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C16H35NO3S/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16-21(18,19)20/h3-16H2,1-2H3,(H,18,19,20)
InChIKeyXODVVHHFCXLDQX-UHFFFAOYSA-N
MW321.53 g/mol
LogP2.36
Rot. Bonds15

About 3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate

3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate (PubChem CID 18008757) has the molecular formula C16H35NO3S and a molecular weight of 321.53 g/mol. Its IUPAC name is 3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate
PubChem CID18008757
Molecular FormulaC16H35NO3S
Molecular Weight321.53 g/mol
Exact Mass321.23
IUPAC Name3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCC[NH+](C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C16H35NO3S/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16-21(18,19)20/h3-16H2,1-2H3,(H,18,19,20)
InChIKeyXODVVHHFCXLDQX-UHFFFAOYSA-N
XLogP2.36
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[dodecyl(methyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate (CID 18008757) is 3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate is CCCCCCCCCCCC[NH+](C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate?
The InChIKey is XODVVHHFCXLDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3S/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16-21(18,19)20/h3-16H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate?
3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate has a molecular weight of 321.53 g/mol, XLogP of 2.36, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dodecyl(methyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 18008757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).