propane-1-sulfonate;trihexyl(methyl)azanium

C22H49NO3S — CID 87092948

IUPACpropane-1-sulfonate;trihexyl(methyl)azanium
SMILESCCCCCC[N+](C)(CCCCCC)CCCCCC.CCCS(=O)(=O)[O-]
InChIInChI=1S/C19H42N.C3H8O3S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-2-3-7(4,5)6/h5-19H2,1-4H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyLDLIOQDIJJQDNM-UHFFFAOYSA-M
MW407.71 g/mol
LogP6.12
Rot. Bonds17

About propane-1-sulfonate;trihexyl(methyl)azanium

propane-1-sulfonate;trihexyl(methyl)azanium (PubChem CID 87092948) has the molecular formula C22H49NO3S and a molecular weight of 407.71 g/mol. Its IUPAC name is propane-1-sulfonate;trihexyl(methyl)azanium.

Molecular Properties

Compound Namepropane-1-sulfonate;trihexyl(methyl)azanium
PubChem CID87092948
Molecular FormulaC22H49NO3S
Molecular Weight407.71 g/mol
Exact Mass407.34
IUPAC Namepropane-1-sulfonate;trihexyl(methyl)azanium
SMILESCCCCCC[N+](C)(CCCCCC)CCCCCC.CCCS(=O)(=O)[O-]
InChIInChI=1S/C19H42N.C3H8O3S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-2-3-7(4,5)6/h5-19H2,1-4H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyLDLIOQDIJJQDNM-UHFFFAOYSA-M
XLogP6.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.71
LogP ≤ 56.12
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

bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
ethanesulfonate;tributyl(methyl)azanium
CID 127262895
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
2-aminoethanesulfonate;tributyl(methyl)azanium
CID 127262881
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005
[dodecyl(dimethyl)azaniumyl]methanesulfonate
CID 44554182
[hexadecyl(dimethyl)azaniumyl]methanesulfonate
CID 172765002

Frequently Asked Questions

What is the IUPAC name of propane-1-sulfonate;trihexyl(methyl)azanium?
The IUPAC name of propane-1-sulfonate;trihexyl(methyl)azanium (CID 87092948) is propane-1-sulfonate;trihexyl(methyl)azanium.
What is the SMILES notation for propane-1-sulfonate;trihexyl(methyl)azanium?
The canonical SMILES for propane-1-sulfonate;trihexyl(methyl)azanium is CCCCCC[N+](C)(CCCCCC)CCCCCC.CCCS(=O)(=O)[O-].
What is the InChIKey of propane-1-sulfonate;trihexyl(methyl)azanium?
The InChIKey is LDLIOQDIJJQDNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C3H8O3S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-2-3-7(4,5)6/h5-19H2,1-4H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1.
What are the key properties of propane-1-sulfonate;trihexyl(methyl)azanium?
propane-1-sulfonate;trihexyl(methyl)azanium has a molecular weight of 407.71 g/mol, XLogP of 6.12, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1-sulfonate;trihexyl(methyl)azanium is sourced from PubChem (CID 87092948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).