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

C17H17ClNO+ — CID 8877072

IUPAC1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClNO/c18-16-7-5-14(6-8-16)17(20)12-19-10-9-13-3-1-2-4-15(13)11-19/h5-11H,1-4,12H2/q+1
InChIKeyOTWLGBIUQRHYFN-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.39
Rot. Bonds3

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

1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone (PubChem CID 8877072) has the molecular formula C17H17ClNO+ and a molecular weight of 286.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
PubChem CID8877072
Molecular FormulaC17H17ClNO+
Molecular Weight286.78 g/mol
Exact Mass286.10
IUPAC Name1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClNO/c18-16-7-5-14(6-8-16)17(20)12-19-10-9-13-3-1-2-4-15(13)11-19/h5-11H,1-4,12H2/q+1
InChIKeyOTWLGBIUQRHYFN-UHFFFAOYSA-N
XLogP3.39
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877205
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one
CID 8876671
2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8876887
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112218
1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8876973
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
CID 2848086
1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
CID 137228567

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone (CID 8877072) is 1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone is O=C(C[n+]1ccc2c(c1)CCCC2)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The InChIKey is OTWLGBIUQRHYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClNO/c18-16-7-5-14(6-8-16)17(20)12-19-10-9-13-3-1-2-4-15(13)11-19/h5-11H,1-4,12H2/q+1.
What are the key properties of 1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone has a molecular weight of 286.78 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone is sourced from PubChem (CID 8877072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).