[(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride

C7H14ClNO2 — CID 139025889

IUPAC[(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride
SMILESC[N+](C)(C)C/C=C\C(=O)O.[Cl-]
InChIInChI=1S/C7H13NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-5H,6H2,1-3H3;1H/b5-4-;
InChIKeyPUKNFWRLBQXPFL-MKWAYWHRSA-N
MW179.65 g/mol
LogP-2.66
Rot. Bonds3

About [(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride

[(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride (PubChem CID 139025889) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is [(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride
PubChem CID139025889
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Name[(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride
SMILESC[N+](C)(C)C/C=C\C(=O)O.[Cl-]
InChIInChI=1S/C7H13NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-5H,6H2,1-3H3;1H/b5-4-;
InChIKeyPUKNFWRLBQXPFL-MKWAYWHRSA-N
XLogP-2.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 5-2.66
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 [(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride?
The IUPAC name of [(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride (CID 139025889) is [(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride.
What is the SMILES notation for [(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride?
The canonical SMILES for [(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride is C[N+](C)(C)C/C=C\C(=O)O.[Cl-].
What is the InChIKey of [(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride?
The InChIKey is PUKNFWRLBQXPFL-MKWAYWHRSA-N. The full InChI is InChI=1S/C7H13NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-5H,6H2,1-3H3;1H/b5-4-;.
What are the key properties of [(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride?
[(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride has a molecular weight of 179.65 g/mol, XLogP of -2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-carboxyprop-2-enyl]-trimethylazanium chloride is sourced from PubChem (CID 139025889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).