(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide

C25H30BrNO2 — CID 5386939

IUPAC(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide
SMILESCC[N+]1(C)CCC(O)(/C=C/c2ccccc2)C(C(=O)/C=C/c2ccccc2)C1.[Br-]
InChIInChI=1S/C25H30NO2.BrH/c1-3-26(2)19-18-25(28,17-16-22-12-8-5-9-13-22)23(20-26)24(27)15-14-21-10-6-4-7-11-21;/h4-17,23,28H,3,18-20H2,1-2H3;1H/q+1;/p-1/b15-14+,17-16+;
InChIKeyUSLKKRPHCVKRBA-OHAASFOQSA-M
MW456.42 g/mol
LogP1.20
Rot. Bonds6

About (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide

(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide (PubChem CID 5386939) has the molecular formula C25H30BrNO2 and a molecular weight of 456.42 g/mol. Its IUPAC name is (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide.

Molecular Properties

Compound Name(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide
PubChem CID5386939
Molecular FormulaC25H30BrNO2
Molecular Weight456.42 g/mol
Exact Mass455.15
IUPAC Name(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide
SMILESCC[N+]1(C)CCC(O)(/C=C/c2ccccc2)C(C(=O)/C=C/c2ccccc2)C1.[Br-]
InChIInChI=1S/C25H30NO2.BrH/c1-3-26(2)19-18-25(28,17-16-22-12-8-5-9-13-22)23(20-26)24(27)15-14-21-10-6-4-7-11-21;/h4-17,23,28H,3,18-20H2,1-2H3;1H/q+1;/p-1/b15-14+,17-16+;
InChIKeyUSLKKRPHCVKRBA-OHAASFOQSA-M
XLogP1.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

(E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 5468965
(E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride
CID 5469434
(E)-1-[(3R,4R)-1-ethyl-4-hydroxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]piperidin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 45261942
(E)-3-(3,4-dichlorophenyl)-1-[(3R,4R)-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-ethyl-4-hydroxypiperidin-3-yl]prop-2-en-1-one
CID 10696680
ethanol;3-phenylprop-2-enoic acid
CID 158830805
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
1-[(E)-2-phenylethenyl]cyclopropan-1-ol
CID 15686065
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide
CID 66856155
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
(E)-N-carbamoyl-N-ethyl-3-phenylprop-2-enamide
CID 70155111

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide?
The IUPAC name of (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide (CID 5386939) is (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide.
What is the SMILES notation for (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide?
The canonical SMILES for (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide is CC[N+]1(C)CCC(O)(/C=C/c2ccccc2)C(C(=O)/C=C/c2ccccc2)C1.[Br-].
What is the InChIKey of (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide?
The InChIKey is USLKKRPHCVKRBA-OHAASFOQSA-M. The full InChI is InChI=1S/C25H30NO2.BrH/c1-3-26(2)19-18-25(28,17-16-22-12-8-5-9-13-22)23(20-26)24(27)15-14-21-10-6-4-7-11-21;/h4-17,23,28H,3,18-20H2,1-2H3;1H/q+1;/p-1/b15-14+,17-16+;.
What are the key properties of (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide?
(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide has a molecular weight of 456.42 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide is sourced from PubChem (CID 5386939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).