3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium

C16H24NO6+ — CID 67506139

IUPAC3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium
SMILESCC(=O)c1cccc(C(=O)O)c1O.C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C9H8O4.C7H15NO2/c1-5(10)6-3-2-4-7(8(6)11)9(12)13;1-8(2,3)6-4-5-7(9)10/h2-4,11H,1H3,(H,12,13);4-6H2,1-3H3/p+1
InChIKeyQASLWOSNBKQFBI-UHFFFAOYSA-O
MW326.37 g/mol
LogP1.85
Rot. Bonds6

About 3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium

3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium (PubChem CID 67506139) has the molecular formula C16H24NO6+ and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium.

Molecular Properties

Compound Name3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium
PubChem CID67506139
Molecular FormulaC16H24NO6+
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Name3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium
SMILESCC(=O)c1cccc(C(=O)O)c1O.C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C9H8O4.C7H15NO2/c1-5(10)6-3-2-4-7(8(6)11)9(12)13;1-8(2,3)6-4-5-7(9)10/h2-4,11H,1H3,(H,12,13);4-6H2,1-3H3/p+1
InChIKeyQASLWOSNBKQFBI-UHFFFAOYSA-O
XLogP1.85
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium?
The IUPAC name of 3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium (CID 67506139) is 3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium.
What is the SMILES notation for 3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium?
The canonical SMILES for 3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium is CC(=O)c1cccc(C(=O)O)c1O.C[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium?
The InChIKey is QASLWOSNBKQFBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8O4.C7H15NO2/c1-5(10)6-3-2-4-7(8(6)11)9(12)13;1-8(2,3)6-4-5-7(9)10/h2-4,11H,1H3,(H,12,13);4-6H2,1-3H3/p+1.
What are the key properties of 3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium?
3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium has a molecular weight of 326.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium is sourced from PubChem (CID 67506139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).