2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium

C23H22N+ — CID 10765503

IUPAC2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium
SMILESCc1ccc2c(c1)CC[N+](Cc1ccccc1)=C2c1ccccc1
InChIInChI=1S/C23H22N/c1-18-12-13-22-21(16-18)14-15-24(17-19-8-4-2-5-9-19)23(22)20-10-6-3-7-11-20/h2-13,16H,14-15,17H2,1H3/q+1
InChIKeyZUYYWKUUDTZZCG-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.60
Rot. Bonds3

About 2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium

2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 10765503) has the molecular formula C23H22N+ and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium
PubChem CID10765503
Molecular FormulaC23H22N+
Molecular Weight312.44 g/mol
Exact Mass312.17
IUPAC Name2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium
SMILESCc1ccc2c(c1)CC[N+](Cc1ccccc1)=C2c1ccccc1
InChIInChI=1S/C23H22N/c1-18-12-13-22-21(16-18)14-15-24(17-19-8-4-2-5-9-19)23(22)20-10-6-3-7-11-20/h2-13,16H,14-15,17H2,1H3/q+1
InChIKeyZUYYWKUUDTZZCG-UHFFFAOYSA-N
XLogP4.60
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide
CID 10600018
18-methylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,23,25-dodecaene
CID 143650268
2,7-dimethyl-9,10-dihydrophenanthrene
CID 23550290
N-benzyl-6-methyl-3,4-dihydro-2H-naphthalen-1-imine
CID 58410610
2-benzyl-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318227
5-methyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 90783732
5,13-dimethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 23561339
3,10-dimethyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene
CID 21042275
5-methyl-2-phenylbenzenethiol
CID 15805257
2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 118563608
6-methyl-2,3-diphenyl-1H-indene
CID 102161513
CID 173468028
CID 173468028

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium (CID 10765503) is 2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium is Cc1ccc2c(c1)CC[N+](Cc1ccccc1)=C2c1ccccc1.
What is the InChIKey of 2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is ZUYYWKUUDTZZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N/c1-18-12-13-22-21(16-18)14-15-24(17-19-8-4-2-5-9-19)23(22)20-10-6-3-7-11-20/h2-13,16H,14-15,17H2,1H3/q+1.
What are the key properties of 2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium?
2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 312.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 10765503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).