7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one

C21H22ClN2O+ — CID 3635045

IUPAC7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
SMILESCc1[nH]c2c(C)c(Cl)ccc2c(=O)c1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C21H21ClN2O/c1-13-19(22)8-7-17-20(13)23-14(2)18(21(17)25)12-24-10-9-15-5-3-4-6-16(15)11-24/h3-8H,9-12H2,1-2H3,(H,23,25)/p+1
InChIKeyAEAQJUUHRYXYRZ-UHFFFAOYSA-O
MW353.87 g/mol
LogP2.94
Rot. Bonds2

About 7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one

7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one (PubChem CID 3635045) has the molecular formula C21H22ClN2O+ and a molecular weight of 353.87 g/mol. Its IUPAC name is 7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
PubChem CID3635045
Molecular FormulaC21H22ClN2O+
Molecular Weight353.87 g/mol
Exact Mass353.14
IUPAC Name7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
SMILESCc1[nH]c2c(C)c(Cl)ccc2c(=O)c1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C21H21ClN2O/c1-13-19(22)8-7-17-20(13)23-14(2)18(21(17)25)12-24-10-9-15-5-3-4-6-16(15)11-24/h3-8H,9-12H2,1-2H3,(H,23,25)/p+1
InChIKeyAEAQJUUHRYXYRZ-UHFFFAOYSA-O
XLogP2.94
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one?
The IUPAC name of 7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one (CID 3635045) is 7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one.
What is the SMILES notation for 7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one?
The canonical SMILES for 7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one is Cc1[nH]c2c(C)c(Cl)ccc2c(=O)c1C[NH+]1CCc2ccccc2C1.
What is the InChIKey of 7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one?
The InChIKey is AEAQJUUHRYXYRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClN2O/c1-13-19(22)8-7-17-20(13)23-14(2)18(21(17)25)12-24-10-9-15-5-3-4-6-16(15)11-24/h3-8H,9-12H2,1-2H3,(H,23,25)/p+1.
What are the key properties of 7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one?
7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one has a molecular weight of 353.87 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one is sourced from PubChem (CID 3635045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).