[(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide

C12H24BrNO2 — CID 139242157

IUPAC[(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide
SMILESCC[N+](C/C=C/C(=O)O)(C(C)C)C(C)C.[Br-]
InChIInChI=1S/C12H23NO2.BrH/c1-6-13(10(2)3,11(4)5)9-7-8-12(14)15;/h7-8,10-11H,6,9H2,1-5H3;1H/b8-7+;
InChIKeyURACTKCUMSTUIV-USRGLUTNSA-N
MW294.23 g/mol
LogP-0.72
Rot. Bonds6

About [(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide

[(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide (PubChem CID 139242157) has the molecular formula C12H24BrNO2 and a molecular weight of 294.23 g/mol. Its IUPAC name is [(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide.

Molecular Properties

Compound Name[(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide
PubChem CID139242157
Molecular FormulaC12H24BrNO2
Molecular Weight294.23 g/mol
Exact Mass293.10
IUPAC Name[(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide
SMILESCC[N+](C/C=C/C(=O)O)(C(C)C)C(C)C.[Br-]
InChIInChI=1S/C12H23NO2.BrH/c1-6-13(10(2)3,11(4)5)9-7-8-12(14)15;/h7-8,10-11H,6,9H2,1-5H3;1H/b8-7+;
InChIKeyURACTKCUMSTUIV-USRGLUTNSA-N
XLogP-0.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-0.72
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]-ethyl-di(propan-2-yl)azanium bromide?
The IUPAC name of [(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide (CID 139242157) is [(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide.
What is the SMILES notation for [(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide?
The canonical SMILES for [(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide is CC[N+](C/C=C/C(=O)O)(C(C)C)C(C)C.[Br-].
What is the InChIKey of [(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide?
The InChIKey is URACTKCUMSTUIV-USRGLUTNSA-N. The full InChI is InChI=1S/C12H23NO2.BrH/c1-6-13(10(2)3,11(4)5)9-7-8-12(14)15;/h7-8,10-11H,6,9H2,1-5H3;1H/b8-7+;.
What are the key properties of [(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide?
[(E)-3-carboxyprop-2-enyl]-ethyl-di(propan-2-yl)azanium bromide has a molecular weight of 294.23 g/mol, XLogP of -0.72, 6 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]-ethyl-di(propan-2-yl)azanium bromide is sourced from PubChem (CID 139242157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).