(3-carboxy-2-hydroxypropyl)-trimethylazanium chloride

C7H16ClNO3 — CID 5970

IUPAC(3-carboxy-2-hydroxypropyl)-trimethylazanium chloride
SMILESC[N+](C)(C)CC(O)CC(=O)O.[Cl-]
InChIInChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H
InChIKeyJXXCENBLGFBQJM-UHFFFAOYSA-N
MW197.66 g/mol
LogP-3.47
Rot. Bonds4

About (3-carboxy-2-hydroxypropyl)-trimethylazanium chloride

(3-carboxy-2-hydroxypropyl)-trimethylazanium chloride (PubChem CID 5970) has the molecular formula C7H16ClNO3 and a molecular weight of 197.66 g/mol. Its IUPAC name is (3-carboxy-2-hydroxypropyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(3-carboxy-2-hydroxypropyl)-trimethylazanium chloride
PubChem CID5970
Molecular FormulaC7H16ClNO3
Molecular Weight197.66 g/mol
Exact Mass197.08
IUPAC Name(3-carboxy-2-hydroxypropyl)-trimethylazanium chloride
SMILESC[N+](C)(C)CC(O)CC(=O)O.[Cl-]
InChIInChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H
InChIKeyJXXCENBLGFBQJM-UHFFFAOYSA-N
XLogP-3.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 5-3.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxypropyl)-trimethylazanium chloride?
The IUPAC name of (3-carboxy-2-hydroxypropyl)-trimethylazanium chloride (CID 5970) is (3-carboxy-2-hydroxypropyl)-trimethylazanium chloride.
What is the SMILES notation for (3-carboxy-2-hydroxypropyl)-trimethylazanium chloride?
The canonical SMILES for (3-carboxy-2-hydroxypropyl)-trimethylazanium chloride is C[N+](C)(C)CC(O)CC(=O)O.[Cl-].
What is the InChIKey of (3-carboxy-2-hydroxypropyl)-trimethylazanium chloride?
The InChIKey is JXXCENBLGFBQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H.
What are the key properties of (3-carboxy-2-hydroxypropyl)-trimethylazanium chloride?
(3-carboxy-2-hydroxypropyl)-trimethylazanium chloride has a molecular weight of 197.66 g/mol, XLogP of -3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxypropyl)-trimethylazanium chloride is sourced from PubChem (CID 5970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).