1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone

C19H22NO3+ — CID 8876973

IUPAC1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc3c(c2)CCCC3)c(OC)c1
InChIInChI=1S/C19H22NO3/c1-22-16-7-8-17(19(11-16)23-2)18(21)13-20-10-9-14-5-3-4-6-15(14)12-20/h7-12H,3-6,13H2,1-2H3/q+1
InChIKeyFWFVEPALGAYDLF-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.75
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone

1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone (PubChem CID 8876973) has the molecular formula C19H22NO3+ and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
PubChem CID8876973
Molecular FormulaC19H22NO3+
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc3c(c2)CCCC3)c(OC)c1
InChIInChI=1S/C19H22NO3/c1-22-16-7-8-17(19(11-16)23-2)18(21)13-20-10-9-14-5-3-4-6-15(14)12-20/h7-12H,3-6,13H2,1-2H3/q+1
InChIKeyFWFVEPALGAYDLF-UHFFFAOYSA-N
XLogP2.75
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
CID 22734952
2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone
CID 4651882
2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8876887
N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide
CID 8876664
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
2-(1-aminocyclopentyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 116578600
3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698324
1-(2,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93191408
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
2-[1-(aminomethyl)cyclobutyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 116599360
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone (CID 8876973) is 1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone is COc1ccc(C(=O)C[n+]2ccc3c(c2)CCCC3)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The InChIKey is FWFVEPALGAYDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22NO3/c1-22-16-7-8-17(19(11-16)23-2)18(21)13-20-10-9-14-5-3-4-6-15(14)12-20/h7-12H,3-6,13H2,1-2H3/q+1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone has a molecular weight of 312.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone is sourced from PubChem (CID 8876973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).