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

C12H26N2O6S — CID 159621675

IUPAC3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide
SMILESCNC(C)=O.C[N+](C)(CCCC(=O)O)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO5S.C3H7NO/c1-10(2,6-3-5-9(11)12)7-4-8-16(13,14)15;1-3(5)4-2/h3-8H2,1-2H3,(H-,11,12,13,14,15);1-2H3,(H,4,5)
InChIKeyMNYVTGNTVZNEBN-UHFFFAOYSA-N
MW326.42 g/mol
LogP-0.38
Rot. Bonds8

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

3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide (PubChem CID 159621675) has the molecular formula C12H26N2O6S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide.

Molecular Properties

Compound Name3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide
PubChem CID159621675
Molecular FormulaC12H26N2O6S
Molecular Weight326.42 g/mol
Exact Mass326.15
IUPAC Name3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide
SMILESCNC(C)=O.C[N+](C)(CCCC(=O)O)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO5S.C3H7NO/c1-10(2,6-3-5-9(11)12)7-4-8-16(13,14)15;1-3(5)4-2/h3-8H2,1-2H3,(H-,11,12,13,14,15);1-2H3,(H,4,5)
InChIKeyMNYVTGNTVZNEBN-UHFFFAOYSA-N
XLogP-0.38
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;N-methylacetamide?
The IUPAC name of 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide (CID 159621675) is 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide.
What is the SMILES notation for 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide?
The canonical SMILES for 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide is CNC(C)=O.C[N+](C)(CCCC(=O)O)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide?
The InChIKey is MNYVTGNTVZNEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S.C3H7NO/c1-10(2,6-3-5-9(11)12)7-4-8-16(13,14)15;1-3(5)4-2/h3-8H2,1-2H3,(H-,11,12,13,14,15);1-2H3,(H,4,5).
What are the key properties of 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide?
3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide has a molecular weight of 326.42 g/mol, XLogP of -0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide is sourced from PubChem (CID 159621675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).