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

C18H21ClNO2+ — CID 3275000

IUPAC2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C[NH+](Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H20ClNO2/c1-21-17-9-14-7-8-20(12-15(14)10-18(17)22-2)11-13-3-5-16(19)6-4-13/h3-6,9-10H,7-8,11-12H2,1-2H3/p+1
InChIKeyAEKAEVSJEHKTTE-UHFFFAOYSA-O
MW318.82 g/mol
LogP2.50
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 3275000) has the molecular formula C18H21ClNO2+ and a molecular weight of 318.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID3275000
Molecular FormulaC18H21ClNO2+
Molecular Weight318.82 g/mol
Exact Mass318.13
IUPAC Name2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C[NH+](Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H20ClNO2/c1-21-17-9-14-7-8-20(12-15(14)10-18(17)22-2)11-13-3-5-16(19)6-4-13/h3-6,9-10H,7-8,11-12H2,1-2H3/p+1
InChIKeyAEKAEVSJEHKTTE-UHFFFAOYSA-O
XLogP2.50
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7446326
2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7439429
4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide
CID 2467877
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2057057
6,7-dimethoxy-2-(pyren-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7444912
1-[(4-chlorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6941527
(1S)-1-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2254135
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,3-benzothiazole
CID 8786425
(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol
CID 2115105
2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 6433652
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-3H-quinazolin-4-one
CID 135808066
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 3275000) is 2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1cc2c(cc1OC)C[NH+](Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is AEKAEVSJEHKTTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClNO2/c1-21-17-9-14-7-8-20(12-15(14)10-18(17)22-2)11-13-3-5-16(19)6-4-13/h3-6,9-10H,7-8,11-12H2,1-2H3/p+1.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 318.82 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 3275000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).