2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone

C23H24NO+ — CID 139742180

IUPAC2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone
SMILESO=C(C[n+]1c(C2CCCCC2)ccc2ccccc21)c1ccccc1
InChIInChI=1S/C23H24NO/c25-23(20-12-5-2-6-13-20)17-24-21-14-8-7-11-19(21)15-16-22(24)18-9-3-1-4-10-18/h2,5-8,11-16,18H,1,3-4,9-10,17H2/q+1
InChIKeyAQLZAJUSWPWMGB-UHFFFAOYSA-N
MW330.45 g/mol
LogP5.06
Rot. Bonds4

About 2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone

2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone (PubChem CID 139742180) has the molecular formula C23H24NO+ and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone
PubChem CID139742180
Molecular FormulaC23H24NO+
Molecular Weight330.45 g/mol
Exact Mass330.19
IUPAC Name2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone
SMILESO=C(C[n+]1c(C2CCCCC2)ccc2ccccc21)c1ccccc1
InChIInChI=1S/C23H24NO/c25-23(20-12-5-2-6-13-20)17-24-21-14-8-7-11-19(21)15-16-22(24)18-9-3-1-4-10-18/h2,5-8,11-16,18H,1,3-4,9-10,17H2/q+1
InChIKeyAQLZAJUSWPWMGB-UHFFFAOYSA-N
XLogP5.06
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclopentyloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741945
2-(4-cyclohexylpyridin-1-ium-1-yl)-1-phenylethanone
CID 139731685
2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid
CID 139741608
1-benzyl-2-cyclohexylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743143
fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate
CID 139741489
anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate
CID 139741440
2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743059
2-[4-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139730836
2-(2-hydroxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741796
cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate
CID 139731654
2-[4-(cyclopentanecarbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731368
2-[2-(nitromethyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742018

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone?
The IUPAC name of 2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone (CID 139742180) is 2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone is O=C(C[n+]1c(C2CCCCC2)ccc2ccccc21)c1ccccc1.
What is the InChIKey of 2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone?
The InChIKey is AQLZAJUSWPWMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24NO/c25-23(20-12-5-2-6-13-20)17-24-21-14-8-7-11-19(21)15-16-22(24)18-9-3-1-4-10-18/h2,5-8,11-16,18H,1,3-4,9-10,17H2/q+1.
What are the key properties of 2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone?
2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone has a molecular weight of 330.45 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone is sourced from PubChem (CID 139742180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).