carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid

C14H24N2O6S+2 — CID 173099457

IUPACcarboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC[N+](C)(C)CC(=O)O.O=Cc1ccc[n+](CCCS(=O)(=O)O)c1
InChIInChI=1S/C9H11NO4S.C5H11NO2/c11-8-9-3-1-4-10(7-9)5-2-6-15(12,13)14;1-6(2,3)4-5(7)8/h1,3-4,7-8H,2,5-6H2;4H2,1-3H3/p+2
InChIKeyVIXCRPRHLGBEMZ-UHFFFAOYSA-P
MW348.42 g/mol
LogP-0.16
Rot. Bonds7

About carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid

carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 173099457) has the molecular formula C14H24N2O6S+2 and a molecular weight of 348.42 g/mol. Its IUPAC name is carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Namecarboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID173099457
Molecular FormulaC14H24N2O6S+2
Molecular Weight348.42 g/mol
Exact Mass348.13
IUPAC Namecarboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC[N+](C)(C)CC(=O)O.O=Cc1ccc[n+](CCCS(=O)(=O)O)c1
InChIInChI=1S/C9H11NO4S.C5H11NO2/c11-8-9-3-1-4-10(7-9)5-2-6-15(12,13)14;1-6(2,3)4-5(7)8/h1,3-4,7-8H,2,5-6H2;4H2,1-3H3/p+2
InChIKeyVIXCRPRHLGBEMZ-UHFFFAOYSA-P
XLogP-0.16
TPSA112.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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 carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid (CID 173099457) is carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid is C[N+](C)(C)CC(=O)O.O=Cc1ccc[n+](CCCS(=O)(=O)O)c1.
What is the InChIKey of carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is VIXCRPRHLGBEMZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H11NO4S.C5H11NO2/c11-8-9-3-1-4-10(7-9)5-2-6-15(12,13)14;1-6(2,3)4-5(7)8/h1,3-4,7-8H,2,5-6H2;4H2,1-3H3/p+2.
What are the key properties of carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid?
carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 348.42 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 173099457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).