1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride

C20H24ClNO — CID 110176959

IUPAC1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride
SMILESCc1ccc(C(=O)CC[NH+]2CCc3ccccc3C2)cc1C.[Cl-]
InChIInChI=1S/C20H23NO.ClH/c1-15-7-8-18(13-16(15)2)20(22)10-12-21-11-9-17-5-3-4-6-19(17)14-21;/h3-8,13H,9-12,14H2,1-2H3;1H
InChIKeyROGGOVFIXHEICF-UHFFFAOYSA-N
MW329.87 g/mol
LogP-0.48
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride

1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride (PubChem CID 110176959) has the molecular formula C20H24ClNO and a molecular weight of 329.87 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride
PubChem CID110176959
Molecular FormulaC20H24ClNO
Molecular Weight329.87 g/mol
Exact Mass329.15
IUPAC Name1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride
SMILESCc1ccc(C(=O)CC[NH+]2CCc3ccccc3C2)cc1C.[Cl-]
InChIInChI=1S/C20H23NO.ClH/c1-15-7-8-18(13-16(15)2)20(22)10-12-21-11-9-17-5-3-4-6-19(17)14-21;/h3-8,13H,9-12,14H2,1-2H3;1H
InChIKeyROGGOVFIXHEICF-UHFFFAOYSA-N
XLogP-0.48
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,3-dimethylphenyl)-1-(3,4-dimethylphenyl)propan-1-one
CID 24726242
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62022879
4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484
N-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7554698
1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 44663108
1-(3,4-dimethylphenyl)-2-[7-[2-(3,4-dimethylphenyl)-2-oxoethyl]-9H-fluoren-2-yl]ethanone
CID 157120935
2-(3,4-dimethylphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 63490239
N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 2260815
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63003974
2,3-dihydroindol-1-yl-(3,4-dimethylphenyl)methanone
CID 669367

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride (CID 110176959) is 1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride is Cc1ccc(C(=O)CC[NH+]2CCc3ccccc3C2)cc1C.[Cl-].
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride?
The InChIKey is ROGGOVFIXHEICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO.ClH/c1-15-7-8-18(13-16(15)2)20(22)10-12-21-11-9-17-5-3-4-6-19(17)14-21;/h3-8,13H,9-12,14H2,1-2H3;1H.
What are the key properties of 1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride?
1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride has a molecular weight of 329.87 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride is sourced from PubChem (CID 110176959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).