3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate

C13H29NO3S — CID 3084219

IUPAC3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate
SMILESCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3
InChIKeyQZRAABPTWGFNIU-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.36
Rot. Bonds11

About 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate

3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate (PubChem CID 3084219) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate
PubChem CID3084219
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate
SMILESCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3
InChIKeyQZRAABPTWGFNIU-UHFFFAOYSA-N
XLogP2.36
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.36
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

Lauryl Sultaine
CID 84703
N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
CID 84704
N-Octadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
CID 83205
Zwittergent 310
CID 161111
N-Hexadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
CID 92176
Zwittergent 3-14
CID 84705
piperidinium, 1-methyl-1-(3-sulfopropyl)-, inner salt
CID 10130697
3-(Decyldimethylammonio)propanesulfonate inner salt, 97%
CID 161112
3(N,N-Dimethylmyristylammonio)propanesulfonate
CID 84706
Isothiazolidine, 2-dodecyl-, 1,1-dioxide
CID 52613
Hexadecyltrimethylammonium Octylsulfonate
CID 129829248
Dimethyl-octyl-(3-sulfopropyl)azanium
CID 3084220

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate (CID 3084219) is 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate is CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate?
The InChIKey is QZRAABPTWGFNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3.
What are the key properties of 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate?
3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate has a molecular weight of 279.45 g/mol, XLogP of 2.36, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 3084219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).