18,18-dimethylnonadecylazanium;propane-1-sulfonate

C24H53NO3S — CID 87092531

IUPAC18,18-dimethylnonadecylazanium;propane-1-sulfonate
SMILESCC(C)(C)CCCCCCCCCCCCCCCCC[NH3+].CCCS(=O)(=O)[O-]
InChIInChI=1S/C21H45N.C3H8O3S/c1-21(2,3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22;1-2-3-7(4,5)6/h4-20,22H2,1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyWRLRUMVGCSFDDA-UHFFFAOYSA-N
MW435.76 g/mol
LogP6.46
Rot. Bonds18

About 18,18-dimethylnonadecylazanium;propane-1-sulfonate

18,18-dimethylnonadecylazanium;propane-1-sulfonate (PubChem CID 87092531) has the molecular formula C24H53NO3S and a molecular weight of 435.76 g/mol. Its IUPAC name is 18,18-dimethylnonadecylazanium;propane-1-sulfonate.

Molecular Properties

Compound Name18,18-dimethylnonadecylazanium;propane-1-sulfonate
PubChem CID87092531
Molecular FormulaC24H53NO3S
Molecular Weight435.76 g/mol
Exact Mass435.37
IUPAC Name18,18-dimethylnonadecylazanium;propane-1-sulfonate
SMILESCC(C)(C)CCCCCCCCCCCCCCCCC[NH3+].CCCS(=O)(=O)[O-]
InChIInChI=1S/C21H45N.C3H8O3S/c1-21(2,3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22;1-2-3-7(4,5)6/h4-20,22H2,1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyWRLRUMVGCSFDDA-UHFFFAOYSA-N
XLogP6.46
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.76
LogP ≤ 56.46
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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Related Compounds

dodecylazanium;propane-1-sulfonate
CID 161057957
14,14-dimethylpentadecylazanium bromide
CID 87866505
lithium propane-1-sulfonate
CID 131984534
octylazanium;sulfate
CID 87714647
hexylazanium;sulfate
CID 88757421
cerium(3+);tris(propane-1-sulfonate)
CID 159815250
potassium propane-1-sulfonate
CID 23693600
methanesulfonate;bis(octadecylazanium)
CID 172868209
dodecylazanium;ethene;sulfate
CID 157096018
5-azaniumylpentylazanium sulfate
CID 159934938
sodium;methanethiol;propane-1-sulfonate
CID 175220248
butylazanium;sulfate
CID 86618199

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethylnonadecylazanium;propane-1-sulfonate?
The IUPAC name of 18,18-dimethylnonadecylazanium;propane-1-sulfonate (CID 87092531) is 18,18-dimethylnonadecylazanium;propane-1-sulfonate.
What is the SMILES notation for 18,18-dimethylnonadecylazanium;propane-1-sulfonate?
The canonical SMILES for 18,18-dimethylnonadecylazanium;propane-1-sulfonate is CC(C)(C)CCCCCCCCCCCCCCCCC[NH3+].CCCS(=O)(=O)[O-].
What is the InChIKey of 18,18-dimethylnonadecylazanium;propane-1-sulfonate?
The InChIKey is WRLRUMVGCSFDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N.C3H8O3S/c1-21(2,3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22;1-2-3-7(4,5)6/h4-20,22H2,1-3H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 18,18-dimethylnonadecylazanium;propane-1-sulfonate?
18,18-dimethylnonadecylazanium;propane-1-sulfonate has a molecular weight of 435.76 g/mol, XLogP of 6.46, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18-dimethylnonadecylazanium;propane-1-sulfonate is sourced from PubChem (CID 87092531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).