2-(trimethylazaniumyl)butanedioate

C7H12NO4- — CID 21023393

IUPAC2-(trimethylazaniumyl)butanedioate
SMILESC[N+](C)(C)C(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H13NO4/c1-8(2,3)5(7(11)12)4-6(9)10/h5H,4H2,1-3H3,(H-,9,10,11,12)/p-1
InChIKeyUZZLNPYSNXXHNO-UHFFFAOYSA-M
MW174.18 g/mol
LogP-3.05
Rot. Bonds4

About 2-(trimethylazaniumyl)butanedioate

2-(trimethylazaniumyl)butanedioate (PubChem CID 21023393) has the molecular formula C7H12NO4- and a molecular weight of 174.18 g/mol. Its IUPAC name is 2-(trimethylazaniumyl)butanedioate.

Molecular Properties

Compound Name2-(trimethylazaniumyl)butanedioate
PubChem CID21023393
Molecular FormulaC7H12NO4-
Molecular Weight174.18 g/mol
Exact Mass174.08
IUPAC Name2-(trimethylazaniumyl)butanedioate
SMILESC[N+](C)(C)C(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H13NO4/c1-8(2,3)5(7(11)12)4-6(9)10/h5H,4H2,1-3H3,(H-,9,10,11,12)/p-1
InChIKeyUZZLNPYSNXXHNO-UHFFFAOYSA-M
XLogP-3.05
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 5-3.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(trimethylazaniumyl)butanedioate 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

Dimethyl aspartic acid
CID 12774059
Aspartic acid, N,N-dimethyl-
CID 331530
1-Aspartate-n,n-diacetate
CID 9878179
Bis(carboxymethyl)aminosuccinic acid
CID 9816359
Tetrasodium dicarboxymethyl aspartate
CID 71587123
(2S)-2-(dimethylamino)-4-methoxy-4-oxobutanoicacidhydrochloride
CID 155943720
N,N-diethyl-d,l-aspartic acid dimethyl ester
CID 18801788
1,2-Dicarboxyethyl(trimethyl)azanium
CID 21023394
Ethyl betaine
CID 21247414
Carboxymethyl betaine
CID 21881367
(2S)-2-(diethylamino)butanedioic acid
CID 54484291
Diethyl 2-(dimethylamino)butanedioate
CID 85816862

Frequently Asked Questions

What is the IUPAC name of 2-(trimethylazaniumyl)butanedioate?
The IUPAC name of 2-(trimethylazaniumyl)butanedioate (CID 21023393) is 2-(trimethylazaniumyl)butanedioate.
What is the SMILES notation for 2-(trimethylazaniumyl)butanedioate?
The canonical SMILES for 2-(trimethylazaniumyl)butanedioate is C[N+](C)(C)C(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-(trimethylazaniumyl)butanedioate?
The InChIKey is UZZLNPYSNXXHNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4/c1-8(2,3)5(7(11)12)4-6(9)10/h5H,4H2,1-3H3,(H-,9,10,11,12)/p-1.
What are the key properties of 2-(trimethylazaniumyl)butanedioate?
2-(trimethylazaniumyl)butanedioate has a molecular weight of 174.18 g/mol, XLogP of -3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethylazaniumyl)butanedioate is sourced from PubChem (CID 21023393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).