3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium

C117H126F3N9+6 — CID 159200134

IUPAC3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium
SMILESCc1ccc(CC(C)(C)C)cc1-c1c2ccccc2cc[n+]1C.Cc1ccc2c(-c3ccccc3C)[n+](C)cnc2c1.Cc1ccc2nc[n+](C)c(-c3ccccc3C)c2c1.Cc1ccccc1-c1c2cccc(C)c2nc[n+]1C.Cc1ccccc1-c1c2cccc(CC(C)(C)C(F)(F)F)c2cc[n+]1C.Cc1ccccc1-c1c2ccccc2c(CC(C)(C)C)c[n+]1C
InChIInChI=1S/C22H23F3N.2C22H26N.3C17H17N2/c1-15-8-5-6-10-17(15)20-19-11-7-9-16(18(19)12-13-26(20)4)14-21(2,3)22(23,24)25;1-16-10-6-7-11-18(16)21-20-13-9-8-12-19(20)17(15-23(21)5)14-22(2,3)4;1-16-10-11-17(15-22(2,3)4)14-20(16)21-19-9-7-6-8-18(19)12-13-23(21)5;1-12-7-4-5-9-14(12)17-15-10-6-8-13(2)16(15)18-11-19(17)3;1-12-8-9-16-15(10-12)17(19(3)11-18-16)14-7-5-4-6-13(14)2;1-12-8-9-15-16(10-12)18-11-19(3)17(15)14-7-5-4-6-13(14)2/h5-13H,14H2,1-4H3;6-13,15H,14H2,1-5H3;6-14H,15H2,1-5H3;3*4-11H,1-3H3/q6*+1
InChIKeyAUKFEEGSELNOSK-UHFFFAOYSA-N
MW1715.35 g/mol
LogP26.26
Rot. Bonds10

About 3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium

3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium (PubChem CID 159200134) has the molecular formula C117H126F3N9+6 and a molecular weight of 1715.35 g/mol. Its IUPAC name is 3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium.

Molecular Properties

Compound Name3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium
PubChem CID159200134
Molecular FormulaC117H126F3N9+6
Molecular Weight1715.35 g/mol
Exact Mass1714.01
IUPAC Name3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium
SMILESCc1ccc(CC(C)(C)C)cc1-c1c2ccccc2cc[n+]1C.Cc1ccc2c(-c3ccccc3C)[n+](C)cnc2c1.Cc1ccc2nc[n+](C)c(-c3ccccc3C)c2c1.Cc1ccccc1-c1c2cccc(C)c2nc[n+]1C.Cc1ccccc1-c1c2cccc(CC(C)(C)C(F)(F)F)c2cc[n+]1C.Cc1ccccc1-c1c2ccccc2c(CC(C)(C)C)c[n+]1C
InChIInChI=1S/C22H23F3N.2C22H26N.3C17H17N2/c1-15-8-5-6-10-17(15)20-19-11-7-9-16(18(19)12-13-26(20)4)14-21(2,3)22(23,24)25;1-16-10-6-7-11-18(16)21-20-13-9-8-12-19(20)17(15-23(21)5)14-22(2,3)4;1-16-10-11-17(15-22(2,3)4)14-20(16)21-19-9-7-6-8-18(19)12-13-23(21)5;1-12-7-4-5-9-14(12)17-15-10-6-8-13(2)16(15)18-11-19(17)3;1-12-8-9-16-15(10-12)17(19(3)11-18-16)14-7-5-4-6-13(14)2;1-12-8-9-15-16(10-12)18-11-19(3)17(15)14-7-5-4-6-13(14)2/h5-13H,14H2,1-4H3;6-13,15H,14H2,1-5H3;6-14H,15H2,1-5H3;3*4-11H,1-3H3/q6*+1
InChIKeyAUKFEEGSELNOSK-UHFFFAOYSA-N
XLogP26.26
TPSA61.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001715.35
LogP ≤ 526.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium with MolForge

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Related Compounds

6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
Pyrido[3,4-G]quinazolin-2-Amine
CID 118988440
2-(2-(4-methylpiperazin-1-yl)ethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030491
2-((4-methylpiperazin-1-yl)methyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 23537063
N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 51030643
6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine
CID 164514688
7-(5-amino-4-methyl-3-pyridinyl)-6-fluoro-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)quinazoline-2,5-diamine
CID 164514707
6-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155513851
8-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155528067
US10167270, Example 17
CID 124168021
4-[[4-(5,7-Dimethyl-4-pyrimidin-5-yl-6-quinolyl)phenyl]methyl]morpholine
CID 126593960
N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine
CID 10194643

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?
The IUPAC name of 3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium (CID 159200134) is 3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium.
What is the SMILES notation for 3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?
The canonical SMILES for 3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium is Cc1ccc(CC(C)(C)C)cc1-c1c2ccccc2cc[n+]1C.Cc1ccc2c(-c3ccccc3C)[n+](C)cnc2c1.Cc1ccc2nc[n+](C)c(-c3ccccc3C)c2c1.Cc1ccccc1-c1c2cccc(C)c2nc[n+]1C.Cc1ccccc1-c1c2cccc(CC(C)(C)C(F)(F)F)c2cc[n+]1C.Cc1ccccc1-c1c2ccccc2c(CC(C)(C)C)c[n+]1C.
What is the InChIKey of 3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?
The InChIKey is AUKFEEGSELNOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N.2C22H26N.3C17H17N2/c1-15-8-5-6-10-17(15)20-19-11-7-9-16(18(19)12-13-26(20)4)14-21(2,3)22(23,24)25;1-16-10-6-7-11-18(16)21-20-13-9-8-12-19(20)17(15-23(21)5)14-22(2,3)4;1-16-10-11-17(15-22(2,3)4)14-20(16)21-19-9-7-6-8-18(19)12-13-23(21)5;1-12-7-4-5-9-14(12)17-15-10-6-8-13(2)16(15)18-11-19(17)3;1-12-8-9-16-15(10-12)17(19(3)11-18-16)14-7-5-4-6-13(14)2;1-12-8-9-15-16(10-12)18-11-19(3)17(15)14-7-5-4-6-13(14)2/h5-13H,14H2,1-4H3;6-13,15H,14H2,1-5H3;6-14H,15H2,1-5H3;3*4-11H,1-3H3/q6*+1.
What are the key properties of 3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium?
3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium has a molecular weight of 1715.35 g/mol, XLogP of 26.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;4-(2,2-dimethylpropyl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-[5-(2,2-dimethylpropyl)-2-methylphenyl]-2-methylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)isoquinolin-2-ium is sourced from PubChem (CID 159200134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).