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

C22H22NO2+ — CID 139738998

IUPAC2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
SMILESO=C(C[n+]1ccc2ccccc2c1OC1CCCC1)c1ccccc1
InChIInChI=1S/C22H22NO2/c24-21(18-9-2-1-3-10-18)16-23-15-14-17-8-4-7-13-20(17)22(23)25-19-11-5-6-12-19/h1-4,7-10,13-15,19H,5-6,11-12,16H2/q+1
InChIKeyIYIDSFOTYAUOFG-UHFFFAOYSA-N
MW332.42 g/mol
LogP4.33
Rot. Bonds5

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

2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone (PubChem CID 139738998) has the molecular formula C22H22NO2+ and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
PubChem CID139738998
Molecular FormulaC22H22NO2+
Molecular Weight332.42 g/mol
Exact Mass332.16
IUPAC Name2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
SMILESO=C(C[n+]1ccc2ccccc2c1OC1CCCC1)c1ccccc1
InChIInChI=1S/C22H22NO2/c24-21(18-9-2-1-3-10-18)16-23-15-14-17-8-4-7-13-20(17)22(23)25-19-11-5-6-12-19/h1-4,7-10,13-15,19H,5-6,11-12,16H2/q+1
InChIKeyIYIDSFOTYAUOFG-UHFFFAOYSA-N
XLogP4.33
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739670
2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139739444
1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone
CID 139739608
cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate
CID 139731654
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739180
1-cyclohexyloxy-2-propan-2-ylisoquinolin-2-ium
CID 155615242
1-phenyl-2-(1-tetracen-5-yloxyisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740659
2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139739068
2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739487
2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738965
2-phenacylisoquinolin-2-ium-1-carbaldehyde;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740159

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone?
The IUPAC name of 2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone (CID 139738998) is 2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone is O=C(C[n+]1ccc2ccccc2c1OC1CCCC1)c1ccccc1.
What is the InChIKey of 2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone?
The InChIKey is IYIDSFOTYAUOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO2/c24-21(18-9-2-1-3-10-18)16-23-15-14-17-8-4-7-13-20(17)22(23)25-19-11-5-6-12-19/h1-4,7-10,13-15,19H,5-6,11-12,16H2/q+1.
What are the key properties of 2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone?
2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone has a molecular weight of 332.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone is sourced from PubChem (CID 139738998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).