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

C10H22N2O5S — CID 59422914

IUPAC3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C10H22N2O5S/c1-9(13)11-5-4-6-12(2,3)7-10(14)8-18(15,16)17/h10,14H,4-8H2,1-3H3,(H-,11,13,15,16,17)
InChIKeyCVBLZEGNFIGNFR-UHFFFAOYSA-N
MW282.36 g/mol
LogP-1.50
Rot. Bonds8

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

3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 59422914) has the molecular formula C10H22N2O5S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID59422914
Molecular FormulaC10H22N2O5S
Molecular Weight282.36 g/mol
Exact Mass282.12
IUPAC Name3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C10H22N2O5S/c1-9(13)11-5-4-6-12(2,3)7-10(14)8-18(15,16)17/h10,14H,4-8H2,1-3H3,(H-,11,13,15,16,17)
InChIKeyCVBLZEGNFIGNFR-UHFFFAOYSA-N
XLogP-1.50
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-1.50
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-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate (CID 59422914) is 3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate is CC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is CVBLZEGNFIGNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O5S/c1-9(13)11-5-4-6-12(2,3)7-10(14)8-18(15,16)17/h10,14H,4-8H2,1-3H3,(H-,11,13,15,16,17).
What are the key properties of 3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 282.36 g/mol, XLogP of -1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetamidopropyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 59422914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).