[(E)-3-carboxyprop-2-enyl]-trimethylazanium

C7H14NO2+ — CID 5280649

IUPAC[(E)-3-carboxyprop-2-enyl]-trimethylazanium
SMILESC[N+](C)(C)C/C=C/C(=O)O
InChIInChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+
InChIKeyGUYHPGUANSLONG-SNAWJCMRSA-O
MW144.19 g/mol
LogP0.33
Rot. Bonds3

About [(E)-3-carboxyprop-2-enyl]-trimethylazanium

[(E)-3-carboxyprop-2-enyl]-trimethylazanium (PubChem CID 5280649) has the molecular formula C7H14NO2+ and a molecular weight of 144.19 g/mol. Its IUPAC name is [(E)-3-carboxyprop-2-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(E)-3-carboxyprop-2-enyl]-trimethylazanium
PubChem CID5280649
Molecular FormulaC7H14NO2+
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name[(E)-3-carboxyprop-2-enyl]-trimethylazanium
SMILESC[N+](C)(C)C/C=C/C(=O)O
InChIInChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+
InChIKeyGUYHPGUANSLONG-SNAWJCMRSA-O
XLogP0.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-carboxyprop-2-enyl]-trimethylazanium?
The IUPAC name of [(E)-3-carboxyprop-2-enyl]-trimethylazanium (CID 5280649) is [(E)-3-carboxyprop-2-enyl]-trimethylazanium.
What is the SMILES notation for [(E)-3-carboxyprop-2-enyl]-trimethylazanium?
The canonical SMILES for [(E)-3-carboxyprop-2-enyl]-trimethylazanium is C[N+](C)(C)C/C=C/C(=O)O.
What is the InChIKey of [(E)-3-carboxyprop-2-enyl]-trimethylazanium?
The InChIKey is GUYHPGUANSLONG-SNAWJCMRSA-O. The full InChI is InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+.
What are the key properties of [(E)-3-carboxyprop-2-enyl]-trimethylazanium?
[(E)-3-carboxyprop-2-enyl]-trimethylazanium has a molecular weight of 144.19 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-carboxyprop-2-enyl]-trimethylazanium is sourced from PubChem (CID 5280649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).