2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone

C27H20NO2+ — CID 139739670

IUPAC2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
SMILESO=C(C[n+]1ccc2ccccc2c1Oc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C27H20NO2/c29-26(22-10-2-1-3-11-22)19-28-17-16-21-9-6-7-13-25(21)27(28)30-24-15-14-20-8-4-5-12-23(20)18-24/h1-18H,19H2/q+1
InChIKeyQJKIUMMTNNACHJ-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.96
Rot. Bonds5

About 2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone

2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone (PubChem CID 139739670) has the molecular formula C27H20NO2+ and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
PubChem CID139739670
Molecular FormulaC27H20NO2+
Molecular Weight390.46 g/mol
Exact Mass390.15
IUPAC Name2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
SMILESO=C(C[n+]1ccc2ccccc2c1Oc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C27H20NO2/c29-26(22-10-2-1-3-11-22)19-28-17-16-21-9-6-7-13-25(21)27(28)30-24-15-14-20-8-4-5-12-23(20)18-24/h1-18H,19H2/q+1
InChIKeyQJKIUMMTNNACHJ-UHFFFAOYSA-N
XLogP5.96
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.96
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

1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone
CID 139739608
2-[1-(3-chlorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740348
1-phenyl-2-(1-tetracen-5-yloxyisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740659
2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139739444
2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139738998
2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739487
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738965
1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
CID 139739288
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
2-phenacylisoquinolin-2-ium-1-carbaldehyde;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740159
(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone
CID 139739304

Frequently Asked Questions

What is the IUPAC name of 2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone?
The IUPAC name of 2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone (CID 139739670) is 2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone is O=C(C[n+]1ccc2ccccc2c1Oc1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of 2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone?
The InChIKey is QJKIUMMTNNACHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO2/c29-26(22-10-2-1-3-11-22)19-28-17-16-21-9-6-7-13-25(21)27(28)30-24-15-14-20-8-4-5-12-23(20)18-24/h1-18H,19H2/q+1.
What are the key properties of 2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone?
2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone has a molecular weight of 390.46 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone is sourced from PubChem (CID 139739670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).