[(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide

C16H23BrClNO2 — CID 16682240

IUPAC[(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide
SMILESC/C(Cl)=C\C[N+](C)(C)CC(=O)OCCc1ccccc1.[Br-]
InChIInChI=1S/C16H23ClNO2.BrH/c1-14(17)9-11-18(2,3)13-16(19)20-12-10-15-7-5-4-6-8-15;/h4-9H,10-13H2,1-3H3;1H/q+1;/p-1/b14-9+;
InChIKeyDBLCZNLGZFQPKO-KYIGKLDSSA-M
MW376.72 g/mol
LogP-0.00
Rot. Bonds7

About [(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide

[(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide (PubChem CID 16682240) has the molecular formula C16H23BrClNO2 and a molecular weight of 376.72 g/mol. Its IUPAC name is [(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide.

Molecular Properties

Compound Name[(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide
PubChem CID16682240
Molecular FormulaC16H23BrClNO2
Molecular Weight376.72 g/mol
Exact Mass375.06
IUPAC Name[(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide
SMILESC/C(Cl)=C\C[N+](C)(C)CC(=O)OCCc1ccccc1.[Br-]
InChIInChI=1S/C16H23ClNO2.BrH/c1-14(17)9-11-18(2,3)13-16(19)20-12-10-15-7-5-4-6-8-15;/h4-9H,10-13H2,1-3H3;1H/q+1;/p-1/b14-9+;
InChIKeyDBLCZNLGZFQPKO-KYIGKLDSSA-M
XLogP-0.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide?
The IUPAC name of [(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide (CID 16682240) is [(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide.
What is the SMILES notation for [(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide?
The canonical SMILES for [(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide is C/C(Cl)=C\C[N+](C)(C)CC(=O)OCCc1ccccc1.[Br-].
What is the InChIKey of [(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide?
The InChIKey is DBLCZNLGZFQPKO-KYIGKLDSSA-M. The full InChI is InChI=1S/C16H23ClNO2.BrH/c1-14(17)9-11-18(2,3)13-16(19)20-12-10-15-7-5-4-6-8-15;/h4-9H,10-13H2,1-3H3;1H/q+1;/p-1/b14-9+;.
What are the key properties of [(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide?
[(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide has a molecular weight of 376.72 g/mol, XLogP of -0.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chlorobut-2-enyl]-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium bromide is sourced from PubChem (CID 16682240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).