3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate

C9H21NO3S — CID 58616692

IUPAC3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESCCC(C)[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H21NO3S/c1-5-9(2)10(3,4)7-6-8-14(11,12)13/h9H,5-8H2,1-4H3
InChIKeyWURSYESTIPNLTI-UHFFFAOYSA-N
MW223.34 g/mol
LogP0.80
Rot. Bonds6

About 3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate

3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate (PubChem CID 58616692) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate
PubChem CID58616692
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESCCC(C)[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H21NO3S/c1-5-9(2)10(3,4)7-6-8-14(11,12)13/h9H,5-8H2,1-4H3
InChIKeyWURSYESTIPNLTI-UHFFFAOYSA-N
XLogP0.80
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate (CID 58616692) is 3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate is CCC(C)[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate?
The InChIKey is WURSYESTIPNLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-5-9(2)10(3,4)7-6-8-14(11,12)13/h9H,5-8H2,1-4H3.
What are the key properties of 3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate?
3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate has a molecular weight of 223.34 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(dimethyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 58616692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).