3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate

C11H24N2O5S — CID 155644151

IUPAC3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C11H24N2O5S/c1-4-11(15)12-6-5-7-13(2,3)8-10(14)9-19(16,17)18/h10,14H,4-9H2,1-3H3,(H-,12,15,16,17,18)
InChIKeyVLTGBOKPEOCULB-UHFFFAOYSA-N
MW296.39 g/mol
LogP-1.11
Rot. Bonds9

About 3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate

3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 155644151) has the molecular formula C11H24N2O5S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID155644151
Molecular FormulaC11H24N2O5S
Molecular Weight296.39 g/mol
Exact Mass296.14
IUPAC Name3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C11H24N2O5S/c1-4-11(15)12-6-5-7-13(2,3)8-10(14)9-19(16,17)18/h10,14H,4-9H2,1-3H3,(H-,12,15,16,17,18)
InChIKeyVLTGBOKPEOCULB-UHFFFAOYSA-N
XLogP-1.11
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate (CID 155644151) is 3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate is CCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is VLTGBOKPEOCULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O5S/c1-4-11(15)12-6-5-7-13(2,3)8-10(14)9-19(16,17)18/h10,14H,4-9H2,1-3H3,(H-,12,15,16,17,18).
What are the key properties of 3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 296.39 g/mol, XLogP of -1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 155644151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).