(3-carboxy-2-hydroxypropyl)-trimethylazanium

C7H16NO3+ — CID 85

IUPAC(3-carboxy-2-hydroxypropyl)-trimethylazanium
SMILESC[N+](C)(C)CC(O)CC(=O)O
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1
InChIKeyPHIQHXFUZVPYII-UHFFFAOYSA-O
MW162.21 g/mol
LogP-0.47
Rot. Bonds4

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

(3-carboxy-2-hydroxypropyl)-trimethylazanium (PubChem CID 85) has the molecular formula C7H16NO3+ and a molecular weight of 162.21 g/mol. Its IUPAC name is (3-carboxy-2-hydroxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxypropyl)-trimethylazanium
PubChem CID85
Molecular FormulaC7H16NO3+
Molecular Weight162.21 g/mol
Exact Mass162.11
IUPAC Name(3-carboxy-2-hydroxypropyl)-trimethylazanium
SMILESC[N+](C)(C)CC(O)CC(=O)O
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1
InChIKeyPHIQHXFUZVPYII-UHFFFAOYSA-O
XLogP-0.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-0.47
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?
The IUPAC name of (3-carboxy-2-hydroxypropyl)-trimethylazanium (CID 85) is (3-carboxy-2-hydroxypropyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-hydroxypropyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-hydroxypropyl)-trimethylazanium is C[N+](C)(C)CC(O)CC(=O)O.
What is the InChIKey of (3-carboxy-2-hydroxypropyl)-trimethylazanium?
The InChIKey is PHIQHXFUZVPYII-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1.
What are the key properties of (3-carboxy-2-hydroxypropyl)-trimethylazanium?
(3-carboxy-2-hydroxypropyl)-trimethylazanium has a molecular weight of 162.21 g/mol, XLogP of -0.47, 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 is sourced from PubChem (CID 85), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).