1,3-dicarboxypropyl(trimethyl)azanium

C8H16NO4+ — CID 21299670

IUPAC1,3-dicarboxypropyl(trimethyl)azanium
SMILESC[N+](C)(C)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-9(2,3)6(8(12)13)4-5-7(10)11/h6H,4-5H2,1-3H3,(H-,10,11,12,13)/p+1
InChIKeyWTIGXLNNRAGPIV-UHFFFAOYSA-O
MW190.22 g/mol
LogP0.01
Rot. Bonds5

About 1,3-dicarboxypropyl(trimethyl)azanium

1,3-dicarboxypropyl(trimethyl)azanium (PubChem CID 21299670) has the molecular formula C8H16NO4+ and a molecular weight of 190.22 g/mol. Its IUPAC name is 1,3-dicarboxypropyl(trimethyl)azanium.

Molecular Properties

Compound Name1,3-dicarboxypropyl(trimethyl)azanium
PubChem CID21299670
Molecular FormulaC8H16NO4+
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Name1,3-dicarboxypropyl(trimethyl)azanium
SMILESC[N+](C)(C)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-9(2,3)6(8(12)13)4-5-7(10)11/h6H,4-5H2,1-3H3,(H-,10,11,12,13)/p+1
InChIKeyWTIGXLNNRAGPIV-UHFFFAOYSA-O
XLogP0.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.01
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

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CID 439377
N-methylglutamic acid
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Dimethyl glutamic acid
CID 12021025
N,N-bis(carboxymethyl)-L-Glutamic acid sodium salt(1:x)
CID 87137604
N,N-Bis(carboxymethyl)glutamic acid
CID 100909
(S)-4-(Dimethylamino)-5-methoxy-5-oxopentanoic acid
CID 87295526
(4S)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 134205126
(2S,4R)-1-hexylazetidine-2,4-dicarboxylic acid
CID 14654439
N-Methyl-D-glutamic acid
CID 13956147
2-(Dimethylamino)pentanedioic acid
CID 237109
(2R)-2-(dimethylamino)pentanedioic acid
CID 92171904

Frequently Asked Questions

What is the IUPAC name of 1,3-dicarboxypropyl(trimethyl)azanium?
The IUPAC name of 1,3-dicarboxypropyl(trimethyl)azanium (CID 21299670) is 1,3-dicarboxypropyl(trimethyl)azanium.
What is the SMILES notation for 1,3-dicarboxypropyl(trimethyl)azanium?
The canonical SMILES for 1,3-dicarboxypropyl(trimethyl)azanium is C[N+](C)(C)C(CCC(=O)O)C(=O)O.
What is the InChIKey of 1,3-dicarboxypropyl(trimethyl)azanium?
The InChIKey is WTIGXLNNRAGPIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO4/c1-9(2,3)6(8(12)13)4-5-7(10)11/h6H,4-5H2,1-3H3,(H-,10,11,12,13)/p+1.
What are the key properties of 1,3-dicarboxypropyl(trimethyl)azanium?
1,3-dicarboxypropyl(trimethyl)azanium has a molecular weight of 190.22 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicarboxypropyl(trimethyl)azanium is sourced from PubChem (CID 21299670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).