azane;propyl 2-methylnonadecane-2-sulfonate

C23H51NO3S — CID 88762591

IUPACazane;propyl 2-methylnonadecane-2-sulfonate
SMILESCCCCCCCCCCCCCCCCCC(C)(C)S(=O)(=O)OCCC.N
InChIInChI=1S/C23H48O3S.H3N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3,4)27(24,25)26-22-6-2;/h5-22H2,1-4H3;1H3
InChIKeyKTCGVIGTGJIZOK-UHFFFAOYSA-N
MW421.73 g/mol
LogP7.94
Rot. Bonds20

About azane;propyl 2-methylnonadecane-2-sulfonate

azane;propyl 2-methylnonadecane-2-sulfonate (PubChem CID 88762591) has the molecular formula C23H51NO3S and a molecular weight of 421.73 g/mol. Its IUPAC name is azane;propyl 2-methylnonadecane-2-sulfonate.

Molecular Properties

Compound Nameazane;propyl 2-methylnonadecane-2-sulfonate
PubChem CID88762591
Molecular FormulaC23H51NO3S
Molecular Weight421.73 g/mol
Exact Mass421.36
IUPAC Nameazane;propyl 2-methylnonadecane-2-sulfonate
SMILESCCCCCCCCCCCCCCCCCC(C)(C)S(=O)(=O)OCCC.N
InChIInChI=1S/C23H48O3S.H3N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3,4)27(24,25)26-22-6-2;/h5-22H2,1-4H3;1H3
InChIKeyKTCGVIGTGJIZOK-UHFFFAOYSA-N
XLogP7.94
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.73
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

azane;methyl 9-octylheptadecane-9-sulfonate
CID 87488633
2-methyl-2-[2-(2-methylheptan-2-ylsulfonyl)ethylsulfonyl]heptane
CID 25021309
icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate
CID 175162578
4,4-dimethyldecyl hydrogen sulfate
CID 134206518
ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate
CID 141132804
2,2-dipropoxyoctane
CID 89440090
azane;2,2-dimethylundecane
CID 172735807
(3-amino-3-methylbutyl) decyl sulfate
CID 176611633
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
calcium nonyl sulfate
CID 101286747
3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane
CID 169224285

Frequently Asked Questions

What is the IUPAC name of azane;propyl 2-methylnonadecane-2-sulfonate?
The IUPAC name of azane;propyl 2-methylnonadecane-2-sulfonate (CID 88762591) is azane;propyl 2-methylnonadecane-2-sulfonate.
What is the SMILES notation for azane;propyl 2-methylnonadecane-2-sulfonate?
The canonical SMILES for azane;propyl 2-methylnonadecane-2-sulfonate is CCCCCCCCCCCCCCCCCC(C)(C)S(=O)(=O)OCCC.N.
What is the InChIKey of azane;propyl 2-methylnonadecane-2-sulfonate?
The InChIKey is KTCGVIGTGJIZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O3S.H3N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3,4)27(24,25)26-22-6-2;/h5-22H2,1-4H3;1H3.
What are the key properties of azane;propyl 2-methylnonadecane-2-sulfonate?
azane;propyl 2-methylnonadecane-2-sulfonate has a molecular weight of 421.73 g/mol, XLogP of 7.94, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;propyl 2-methylnonadecane-2-sulfonate is sourced from PubChem (CID 88762591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).