(1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

C24H24Cl2NO2+ — CID 2254135

IUPAC(1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[NH+](Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H23Cl2NO2/c1-28-22-13-17-10-11-27(15-16-6-8-19(25)9-7-16)24(21(17)14-23(22)29-2)18-4-3-5-20(26)12-18/h3-9,12-14,24H,10-11,15H2,1-2H3/p+1/t24-/m0/s1
InChIKeyXPEPIBBKZUGHNB-DEOSSOPVSA-O
MW429.37 g/mol
LogP4.74
Rot. Bonds5

About (1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

(1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 2254135) has the molecular formula C24H24Cl2NO2+ and a molecular weight of 429.37 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID2254135
Molecular FormulaC24H24Cl2NO2+
Molecular Weight429.37 g/mol
Exact Mass428.12
IUPAC Name(1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[NH+](Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H23Cl2NO2/c1-28-22-13-17-10-11-27(15-16-6-8-19(25)9-7-16)24(21(17)14-23(22)29-2)18-4-3-5-20(26)12-18/h3-9,12-14,24H,10-11,15H2,1-2H3/p+1/t24-/m0/s1
InChIKeyXPEPIBBKZUGHNB-DEOSSOPVSA-O
XLogP4.74
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2254125
(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2254069
(1R)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7454112
2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3275000
(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 27271638
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288621
(1S)-1-(3-chlorophenyl)-2-(9H-fluoren-2-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 2261190
(1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1353848
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 174067218
1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 2857393
1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 46095355

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 2254135) is (1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[NH+](Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is XPEPIBBKZUGHNB-DEOSSOPVSA-O. The full InChI is InChI=1S/C24H23Cl2NO2/c1-28-22-13-17-10-11-27(15-16-6-8-19(25)9-7-16)24(21(17)14-23(22)29-2)18-4-3-5-20(26)12-18/h3-9,12-14,24H,10-11,15H2,1-2H3/p+1/t24-/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
(1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 429.37 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 2254135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).