3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate

C9H19NO5S — CID 56969966

IUPAC3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCC(=O)O)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO5S/c1-10(2,6-3-5-9(11)12)7-4-8-16(13,14)15/h3-8H2,1-2H3,(H-,11,12,13,14,15)
InChIKeyHVLZLFPCNAHQLW-UHFFFAOYSA-N
MW253.32 g/mol
LogP-0.14
Rot. Bonds8

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

3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate (PubChem CID 56969966) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate
PubChem CID56969966
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCC(=O)O)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO5S/c1-10(2,6-3-5-9(11)12)7-4-8-16(13,14)15/h3-8H2,1-2H3,(H-,11,12,13,14,15)
InChIKeyHVLZLFPCNAHQLW-UHFFFAOYSA-N
XLogP-0.14
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate (CID 56969966) is 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate is C[N+](C)(CCCC(=O)O)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate?
The InChIKey is HVLZLFPCNAHQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-10(2,6-3-5-9(11)12)7-4-8-16(13,14)15/h3-8H2,1-2H3,(H-,11,12,13,14,15).
What are the key properties of 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate?
3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate has a molecular weight of 253.32 g/mol, XLogP of -0.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 56969966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).