prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride

C9H23ClN2O2S — CID 174825898

IUPACprop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride
SMILESC=CC.CNS(=O)(=O)CC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C6H17N2O2S.C3H6.ClH/c1-7-11(9,10)6-5-8(2,3)4;1-3-2;/h7H,5-6H2,1-4H3;3H,1H2,2H3;1H/q+1;;/p-1
InChIKeyGHKVCNKQEHZUKN-UHFFFAOYSA-M
MW258.81 g/mol
LogP-2.56
Rot. Bonds4

About prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride

prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride (PubChem CID 174825898) has the molecular formula C9H23ClN2O2S and a molecular weight of 258.81 g/mol. Its IUPAC name is prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride.

Molecular Properties

Compound Nameprop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride
PubChem CID174825898
Molecular FormulaC9H23ClN2O2S
Molecular Weight258.81 g/mol
Exact Mass258.12
IUPAC Nameprop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride
SMILESC=CC.CNS(=O)(=O)CC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C6H17N2O2S.C3H6.ClH/c1-7-11(9,10)6-5-8(2,3)4;1-3-2;/h7H,5-6H2,1-4H3;3H,1H2,2H3;1H/q+1;;/p-1
InChIKeyGHKVCNKQEHZUKN-UHFFFAOYSA-M
XLogP-2.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.81
LogP ≤ 5-2.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride?
The IUPAC name of prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride (CID 174825898) is prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride.
What is the SMILES notation for prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride?
The canonical SMILES for prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride is C=CC.CNS(=O)(=O)CC[N+](C)(C)C.[Cl-].
What is the InChIKey of prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride?
The InChIKey is GHKVCNKQEHZUKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H17N2O2S.C3H6.ClH/c1-7-11(9,10)6-5-8(2,3)4;1-3-2;/h7H,5-6H2,1-4H3;3H,1H2,2H3;1H/q+1;;/p-1.
What are the key properties of prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride?
prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride has a molecular weight of 258.81 g/mol, XLogP of -2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene;trimethyl-[2-(methylsulfamoyl)ethyl]azanium;chloride is sourced from PubChem (CID 174825898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).