3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate

C9H22N2O3S — CID 142402843

IUPAC3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate
SMILESCNCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H22N2O3S/c1-10-6-4-7-11(2,3)8-5-9-15(12,13)14/h10H,4-9H2,1-3H3
InChIKeyAKSZSXWUNLTVGB-UHFFFAOYSA-N
MW238.35 g/mol
LogP-0.39
Rot. Bonds8

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

3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate (PubChem CID 142402843) has the molecular formula C9H22N2O3S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate
PubChem CID142402843
Molecular FormulaC9H22N2O3S
Molecular Weight238.35 g/mol
Exact Mass238.14
IUPAC Name3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate
SMILESCNCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H22N2O3S/c1-10-6-4-7-11(2,3)8-5-9-15(12,13)14/h10H,4-9H2,1-3H3
InChIKeyAKSZSXWUNLTVGB-UHFFFAOYSA-N
XLogP-0.39
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate (CID 142402843) is 3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate is CNCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate?
The InChIKey is AKSZSXWUNLTVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O3S/c1-10-6-4-7-11(2,3)8-5-9-15(12,13)14/h10H,4-9H2,1-3H3.
What are the key properties of 3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 238.35 g/mol, XLogP of -0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(methylamino)propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 142402843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).