(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone

C27H20NO+ — CID 139739304

IUPAC(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)c1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C27H20NO/c29-27(24-15-14-21-10-4-5-12-23(21)18-24)26-25-13-7-6-11-22(25)16-17-28(26)19-20-8-2-1-3-9-20/h1-18H,19H2/q+1
InChIKeyZRSQLQJUBAFYMT-UHFFFAOYSA-N
MW374.46 g/mol
LogP5.56
Rot. Bonds4

About (2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone

(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone (PubChem CID 139739304) has the molecular formula C27H20NO+ and a molecular weight of 374.46 g/mol. Its IUPAC name is (2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone
PubChem CID139739304
Molecular FormulaC27H20NO+
Molecular Weight374.46 g/mol
Exact Mass374.15
IUPAC Name(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)c1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C27H20NO/c29-27(24-15-14-21-10-4-5-12-23(21)18-24)26-25-13-7-6-11-22(25)16-17-28(26)19-20-8-2-1-3-9-20/h1-18H,19H2/q+1
InChIKeyZRSQLQJUBAFYMT-UHFFFAOYSA-N
XLogP5.56
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
CID 139739871
dinaphthalen-2-ylmethanone
CID 10945915
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile
CID 139739956
2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738965
(2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
CID 139739211
1-(2-benzylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740653
phenanthren-2-yl(phenyl)methanone
CID 131857195
2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739670
(5-ethylfuran-2-yl)-naphthalen-2-ylmethanone
CID 62344776
naphthalene-2-carboxylic acid
CID 175967775
1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740310

Frequently Asked Questions

What is the IUPAC name of (2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone?
The IUPAC name of (2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone (CID 139739304) is (2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone.
What is the SMILES notation for (2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone?
The canonical SMILES for (2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone is O=C(c1ccc2ccccc2c1)c1c2ccccc2cc[n+]1Cc1ccccc1.
What is the InChIKey of (2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone?
The InChIKey is ZRSQLQJUBAFYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO/c29-27(24-15-14-21-10-4-5-12-23(21)18-24)26-25-13-7-6-11-22(25)16-17-28(26)19-20-8-2-1-3-9-20/h1-18H,19H2/q+1.
What are the key properties of (2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone?
(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone has a molecular weight of 374.46 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone is sourced from PubChem (CID 139739304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).