2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C18H22NO2+ — CID 7439429

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc(C[NH+]2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C18H21NO2/c1-20-17-8-7-14(11-18(17)21-2)12-19-10-9-15-5-3-4-6-16(15)13-19/h3-8,11H,9-10,12-13H2,1-2H3/p+1
InChIKeyKAVKXZCRFJHGMJ-UHFFFAOYSA-O
MW284.38 g/mol
LogP1.85
Rot. Bonds4

About 2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 7439429) has the molecular formula C18H22NO2+ and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID7439429
Molecular FormulaC18H22NO2+
Molecular Weight284.38 g/mol
Exact Mass284.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc(C[NH+]2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C18H21NO2/c1-20-17-8-7-14(11-18(17)21-2)12-19-10-9-15-5-3-4-6-16(15)13-19/h3-8,11H,9-10,12-13H2,1-2H3/p+1
InChIKeyKAVKXZCRFJHGMJ-UHFFFAOYSA-O
XLogP1.85
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.85
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-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3275000
2-methoxy-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenol
CID 7444846
N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7439339
bicyclo[4.2.0]octa-1,3,5-triene;1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 174695660
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6944213
N-(3-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 4231772
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
CID 4752534
1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2057057

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 7439429) is 2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1ccc(C[NH+]2CCc3ccccc3C2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is KAVKXZCRFJHGMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21NO2/c1-20-17-8-7-14(11-18(17)21-2)12-19-10-9-15-5-3-4-6-16(15)13-19/h3-8,11H,9-10,12-13H2,1-2H3/p+1.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 284.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 7439429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).