1,2-dicarboxyethyl(trimethyl)azanium

C7H14NO4+ — CID 21023394

IUPAC1,2-dicarboxyethyl(trimethyl)azanium
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-O
MW176.19 g/mol
LogP-0.38
Rot. Bonds4

About 1,2-dicarboxyethyl(trimethyl)azanium

1,2-dicarboxyethyl(trimethyl)azanium (PubChem CID 21023394) has the molecular formula C7H14NO4+ and a molecular weight of 176.19 g/mol. Its IUPAC name is 1,2-dicarboxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name1,2-dicarboxyethyl(trimethyl)azanium
PubChem CID21023394
Molecular FormulaC7H14NO4+
Molecular Weight176.19 g/mol
Exact Mass176.09
IUPAC Name1,2-dicarboxyethyl(trimethyl)azanium
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-O
XLogP-0.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.38
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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Related Compounds

Nmda
CID 22880
N-Methylaspartic acid
CID 4376
Dimethyl aspartic acid
CID 12774059
N-Methyl-L-aspartic acid
CID 92982
Aspartic acid, N,N-dimethyl-
CID 331530
Aspartic acid, N-ethyl-, DL-
CID 21715
2-(Pyrrolidin-1-yl)butanedioic acid
CID 201380
(2S)-2-(dimethylamino)butanoic acid
CID 25758183
(2S)-4-(tert-butoxy)-2-(dimethylamino)-4-oxobutanoic acid
CID 59154478
(2S)-2-(dimethylamino)-4-hydroxybutanoic acid
CID 131888341
1-Aspartate-n,n-diacetate
CID 9878179
N-Ethyl-L-aspartic acid
CID 15275465

Frequently Asked Questions

What is the IUPAC name of 1,2-dicarboxyethyl(trimethyl)azanium?
The IUPAC name of 1,2-dicarboxyethyl(trimethyl)azanium (CID 21023394) is 1,2-dicarboxyethyl(trimethyl)azanium.
What is the SMILES notation for 1,2-dicarboxyethyl(trimethyl)azanium?
The canonical SMILES for 1,2-dicarboxyethyl(trimethyl)azanium is C[N+](C)(C)C(CC(=O)O)C(=O)O.
What is the InChIKey of 1,2-dicarboxyethyl(trimethyl)azanium?
The InChIKey is UZZLNPYSNXXHNO-UHFFFAOYSA-O. 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 1,2-dicarboxyethyl(trimethyl)azanium?
1,2-dicarboxyethyl(trimethyl)azanium has a molecular weight of 176.19 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicarboxyethyl(trimethyl)azanium is sourced from PubChem (CID 21023394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).