benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

C14H21NO6 — CID 18000505

IUPACbenzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate
SMILESC[N+](C)(C)Cc1ccccc1.O=C([O-])C(O)C(O)C(=O)O
InChIInChI=1S/C10H16N.C4H6O6/c1-11(2,3)9-10-7-5-4-6-8-10;5-1(3(7)8)2(6)4(9)10/h4-8H,9H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1
InChIKeyNZZOHLWKVHAZRI-UHFFFAOYSA-M
MW299.32 g/mol
LogP-1.56
Rot. Bonds5

About benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate (PubChem CID 18000505) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate
PubChem CID18000505
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Namebenzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate
SMILESC[N+](C)(C)Cc1ccccc1.O=C([O-])C(O)C(O)C(=O)O
InChIInChI=1S/C10H16N.C4H6O6/c1-11(2,3)9-10-7-5-4-6-8-10;5-1(3(7)8)2(6)4(9)10/h4-8H,9H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1
InChIKeyNZZOHLWKVHAZRI-UHFFFAOYSA-M
XLogP-1.56
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate?
The IUPAC name of benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate (CID 18000505) is benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate.
What is the SMILES notation for benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate?
The canonical SMILES for benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate is C[N+](C)(C)Cc1ccccc1.O=C([O-])C(O)C(O)C(=O)O.
What is the InChIKey of benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate?
The InChIKey is NZZOHLWKVHAZRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.C4H6O6/c1-11(2,3)9-10-7-5-4-6-8-10;5-1(3(7)8)2(6)4(9)10/h4-8H,9H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1.
What are the key properties of benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate?
benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate has a molecular weight of 299.32 g/mol, XLogP of -1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate is sourced from PubChem (CID 18000505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).