3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron

C18H40NO3S+ — CID 101332740

IUPAC3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
SMILESCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-].[H+]
InChIInChI=1S/C18H39NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(2,3)17-15-18-23(20,21)22/h4-18H2,1-3H3/p+1
InChIKeyKYUTULJQQMMJEA-UHFFFAOYSA-O
MW350.59 g/mol
LogP4.42
Rot. Bonds16

About 3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron

3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron (PubChem CID 101332740) has the molecular formula C18H40NO3S+ and a molecular weight of 350.59 g/mol. Its IUPAC name is 3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron.

Molecular Properties

Compound Name3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
PubChem CID101332740
Molecular FormulaC18H40NO3S+
Molecular Weight350.59 g/mol
Exact Mass350.27
IUPAC Name3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
SMILESCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-].[H+]
InChIInChI=1S/C18H39NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(2,3)17-15-18-23(20,21)22/h4-18H2,1-3H3/p+1
InChIKeyKYUTULJQQMMJEA-UHFFFAOYSA-O
XLogP4.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.59
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
didecyl(dimethyl)azanium sulfate
CID 21195390
[dodecyl(dimethyl)azaniumyl]methanesulfonate
CID 44554182
[hexadecyl(dimethyl)azaniumyl]methanesulfonate
CID 172765002
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron?
The IUPAC name of 3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron (CID 101332740) is 3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron.
What is the SMILES notation for 3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron?
The canonical SMILES for 3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron is CCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-].[H+].
What is the InChIKey of 3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron?
The InChIKey is KYUTULJQQMMJEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H39NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(2,3)17-15-18-23(20,21)22/h4-18H2,1-3H3/p+1.
What are the key properties of 3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron?
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron has a molecular weight of 350.59 g/mol, XLogP of 4.42, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron is sourced from PubChem (CID 101332740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).