(1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium

C9H18NO5+ — CID 87407332

IUPAC(1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium
SMILESC[N+](C)(C)C(C(=O)O)C(CCO)C(=O)O
InChIInChI=1S/C9H17NO5/c1-10(2,3)7(9(14)15)6(4-5-11)8(12)13/h6-7,11H,4-5H2,1-3H3,(H-,12,13,14,15)/p+1
InChIKeyARJDKXGCBMNZCT-UHFFFAOYSA-O
MW220.24 g/mol
LogP-0.77
Rot. Bonds6

About (1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium

(1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium (PubChem CID 87407332) has the molecular formula C9H18NO5+ and a molecular weight of 220.24 g/mol. Its IUPAC name is (1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium.

Molecular Properties

Compound Name(1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium
PubChem CID87407332
Molecular FormulaC9H18NO5+
Molecular Weight220.24 g/mol
Exact Mass220.12
IUPAC Name(1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium
SMILESC[N+](C)(C)C(C(=O)O)C(CCO)C(=O)O
InChIInChI=1S/C9H17NO5/c1-10(2,3)7(9(14)15)6(4-5-11)8(12)13/h6-7,11H,4-5H2,1-3H3,(H-,12,13,14,15)/p+1
InChIKeyARJDKXGCBMNZCT-UHFFFAOYSA-O
XLogP-0.77
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

(1-carboxy-2-methylpropyl)-trimethylazanium
CID 18628338
2-(2-hydroxyethyl)-3-phosphonobutanedioic acid
CID 21478307
4-hydroxy-2-methylbutanoic acid;hydrochloride
CID 90219221
(1-hydroxy-4,4-dimethylpentan-3-yl)carbamic acid
CID 87203972
2-(tert-butylamino)-4-hydroxybutanoic acid
CID 83695715
4-hydroxy-3-(2-hydroxyethyl)pentan-2-one
CID 174607170
(2S,3R)-2,5-dihydroxy-3-methylpentanoic acid
CID 55300753
carboxy-(2-hydroxyethyl)-dimethylazanium
CID 18716499
2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid
CID 140600194
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 155059662
(3S)-3,5-dihydroxy-2,2-dimethylpentanoic acid
CID 141061914
5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid
CID 158624014

Frequently Asked Questions

What is the IUPAC name of (1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium?
The IUPAC name of (1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium (CID 87407332) is (1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium.
What is the SMILES notation for (1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium?
The canonical SMILES for (1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium is C[N+](C)(C)C(C(=O)O)C(CCO)C(=O)O.
What is the InChIKey of (1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium?
The InChIKey is ARJDKXGCBMNZCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO5/c1-10(2,3)7(9(14)15)6(4-5-11)8(12)13/h6-7,11H,4-5H2,1-3H3,(H-,12,13,14,15)/p+1.
What are the key properties of (1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium?
(1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium has a molecular weight of 220.24 g/mol, XLogP of -0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium is sourced from PubChem (CID 87407332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).