1,3,3-trimethyl-4H-isoquinolin-2-ium chloride

C12H16ClN — CID 44654585

IUPAC1,3,3-trimethyl-4H-isoquinolin-2-ium chloride
SMILESCC1=[NH+]C(C)(C)Cc2ccccc21.[Cl-]
InChIInChI=1S/C12H15N.ClH/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;/h4-7H,8H2,1-3H3;1H
InChIKeyJAOGQYKPUONGAZ-UHFFFAOYSA-N
MW209.72 g/mol
LogP-2.09
Rot. Bonds

About 1,3,3-trimethyl-4H-isoquinolin-2-ium chloride

1,3,3-trimethyl-4H-isoquinolin-2-ium chloride (PubChem CID 44654585) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 1,3,3-trimethyl-4H-isoquinolin-2-ium chloride.

Molecular Properties

Compound Name1,3,3-trimethyl-4H-isoquinolin-2-ium chloride
PubChem CID44654585
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name1,3,3-trimethyl-4H-isoquinolin-2-ium chloride
SMILESCC1=[NH+]C(C)(C)Cc2ccccc21.[Cl-]
InChIInChI=1S/C12H15N.ClH/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;/h4-7H,8H2,1-3H3;1H
InChIKeyJAOGQYKPUONGAZ-UHFFFAOYSA-N
XLogP-2.09
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;2,2,4-trimethyl-1H-naphthalene
CID 143082444
N-(2,6-dimethylphenyl)-3,3-dimethyl-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
CID 139097105
3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-2-ium-1-amine;trifluoromethanesulfonate
CID 139097109
1,3,3-trimethyl-4H-isoquinoline;hydrochloride
CID 52995067
ethane;1,3,3-trimethyl-4H-isoquinoline
CID 91378568
2,10,10-trimethyl-9H-phenanthrene
CID 175802483
2-methyl-2-nitroso-3H-inden-1-one
CID 86209895
ethane;N,2,2,3,3-pentamethyl-4H-naphthalen-1-imine
CID 91296495
2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid
CID 12822852
3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one
CID 175365018
(3Z)-2,2-dimethyl-3-(2,2,2-trifluoroethylidene)-1H-indene
CID 166442233
2,2,4,4-tetramethyl-5-methylidene-1,3-dihydro-3-benzazepine
CID 139108027

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-4H-isoquinolin-2-ium chloride?
The IUPAC name of 1,3,3-trimethyl-4H-isoquinolin-2-ium chloride (CID 44654585) is 1,3,3-trimethyl-4H-isoquinolin-2-ium chloride.
What is the SMILES notation for 1,3,3-trimethyl-4H-isoquinolin-2-ium chloride?
The canonical SMILES for 1,3,3-trimethyl-4H-isoquinolin-2-ium chloride is CC1=[NH+]C(C)(C)Cc2ccccc21.[Cl-].
What is the InChIKey of 1,3,3-trimethyl-4H-isoquinolin-2-ium chloride?
The InChIKey is JAOGQYKPUONGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.ClH/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;/h4-7H,8H2,1-3H3;1H.
What are the key properties of 1,3,3-trimethyl-4H-isoquinolin-2-ium chloride?
1,3,3-trimethyl-4H-isoquinolin-2-ium chloride has a molecular weight of 209.72 g/mol, XLogP of -2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-4H-isoquinolin-2-ium chloride is sourced from PubChem (CID 44654585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).