1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one

C25H20NO+ — CID 139742119

IUPAC1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C25H20NO/c27-25(18-15-20-9-3-1-4-10-20)24-17-16-22-13-7-8-14-23(22)26(24)19-21-11-5-2-6-12-21/h1-18H,19H2/q+1
InChIKeyGZLIULUAPZLLMU-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.07
Rot. Bonds5

About 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one

1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one (PubChem CID 139742119) has the molecular formula C25H20NO+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one
PubChem CID139742119
Molecular FormulaC25H20NO+
Molecular Weight350.44 g/mol
Exact Mass350.15
IUPAC Name1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C25H20NO/c27-25(18-15-20-9-3-1-4-10-20)24-17-16-22-13-7-8-14-23(22)26(24)19-21-11-5-2-6-12-21/h1-18H,19H2/q+1
InChIKeyGZLIULUAPZLLMU-UHFFFAOYSA-N
XLogP5.07
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742118
1-(1-phenacylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741593
azulen-2-yl 1-benzylquinolin-1-ium-2-carboxylate
CID 139741445
1-benzyl-2-fluoroquinolin-1-ium
CID 139741752
1-benzylquinolin-1-ium-2-thiol
CID 139742808
(E)-3-phenyl-1-quinolin-2-ylprop-2-en-1-one
CID 23656826
3-(1-benzylquinolin-1-ium-2-yl)-3-oxopropanenitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743138
(Z)-3-phenyl-1-(2-phenylmethoxynaphthalen-1-yl)prop-2-en-1-one
CID 92908965
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole
CID 174956941
CID 131855579
CID 131855579
10-benzyl-9-(2-phenylethenyl)acridin-10-ium chloride
CID 71401193

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one (CID 139742119) is 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)c1ccc2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one?
The InChIKey is GZLIULUAPZLLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20NO/c27-25(18-15-20-9-3-1-4-10-20)24-17-16-22-13-7-8-14-23(22)26(24)19-21-11-5-2-6-12-21/h1-18H,19H2/q+1.
What are the key properties of 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one?
1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one has a molecular weight of 350.44 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylquinolin-1-ium-2-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 139742119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).