bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium

C138H163F3N12+6 — CID 158610079

IUPACbis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
SMILESCc1cc(C)c(C)c(-c2c3ccc(C4CCCC4)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(C4CCCC4)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC4CCCC4)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC4CCCC4)cc3nc[n+]2C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)cnc2c1
InChIInChI=1S/2C24H29N2.C23H26F3N2.2C23H27N2.C21H25N2/c2*1-16-11-17(2)18(3)22(12-16)24-21-10-9-20(13-19-7-5-6-8-19)14-23(21)25-15-26(24)4;1-14-9-15(2)16(3)19(10-14)21-18-8-7-17(11-20(18)27-13-28(21)6)12-22(4,5)23(24,25)26;2*1-15-11-16(2)17(3)21(12-15)23-20-10-9-19(18-7-5-6-8-18)13-22(20)24-14-25(23)4;1-13(2)17-7-8-18-20(11-17)22-12-23(6)21(18)19-10-14(3)9-15(4)16(19)5/h2*9-12,14-15,19H,5-8,13H2,1-4H3;7-11,13H,12H2,1-6H3;2*9-14,18H,5-8H2,1-4H3;7-13H,1-6H3/q6*+1/i;;;;;1D3,13D
InChIKeyKKTJJIQUGRTYJJ-SRXCMYRXSA-N
MW2050.92 g/mol
LogP31.94
Rot. Bonds16

About bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium

bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium (PubChem CID 158610079) has the molecular formula C138H163F3N12+6 and a molecular weight of 2050.92 g/mol. Its IUPAC name is bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium.

Molecular Properties

Compound Namebis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
PubChem CID158610079
Molecular FormulaC138H163F3N12+6
Molecular Weight2050.92 g/mol
Exact Mass2049.33
IUPAC Namebis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
SMILESCc1cc(C)c(C)c(-c2c3ccc(C4CCCC4)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(C4CCCC4)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC4CCCC4)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC4CCCC4)cc3nc[n+]2C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)cnc2c1
InChIInChI=1S/2C24H29N2.C23H26F3N2.2C23H27N2.C21H25N2/c2*1-16-11-17(2)18(3)22(12-16)24-21-10-9-20(13-19-7-5-6-8-19)14-23(21)25-15-26(24)4;1-14-9-15(2)16(3)19(10-14)21-18-8-7-17(11-20(18)27-13-28(21)6)12-22(4,5)23(24,25)26;2*1-15-11-16(2)17(3)21(12-15)23-20-10-9-19(18-7-5-6-8-18)13-22(20)24-14-25(23)4;1-13(2)17-7-8-18-20(11-17)22-12-23(6)21(18)19-10-14(3)9-15(4)16(19)5/h2*9-12,14-15,19H,5-8,13H2,1-4H3;7-11,13H,12H2,1-6H3;2*9-14,18H,5-8H2,1-4H3;7-13H,1-6H3/q6*+1/i;;;;;1D3,13D
InChIKeyKKTJJIQUGRTYJJ-SRXCMYRXSA-N
XLogP31.94
TPSA100.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002050.92
LogP ≤ 531.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium with MolForge

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Related Compounds

4,9-Bis-(4-trifluoromethylphenyl)-1,3,6,8-tetraazapyrene
CID 86704332
4-[4-Fluoro-2-[2-[4-(4-fluoro-2,3,5-trimethylphenyl)quinazolin-6-yl]ethyl]-3,5-dimethylphenyl]-7-methylquinazoline
CID 130242267
5-[8-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]quinolin-2-yl]-8-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-quinolin-8-ylphenyl]quinoline
CID 134274455
Bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 157056657
2-[6-[3,5-Bis(4-pyridin-2-ylphenyl)phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine;6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]phenanthridine;2-[6-(3,5-dipyridin-2-ylphenyl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine;2-[6-(4,6-dipyridin-2-yl-2-pyridinyl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 157224899
8-Tert-butyl-2,6-dimethylquinazoline;8-tert-butyl-2,6-dimethylquinoline;8-tert-butyl-6-methylquinoline;8-tert-butyl-1,3,6-trimethylisoquinoline;8-tert-butyl-2,4,6-trimethylquinazoline;1-(4,4-difluorocyclohexyl)-3-methylnaphthalene;3-methyl-1-(3-methylpentan-3-yl)naphthalene
CID 157517567
2-[9,9-Difluoro-7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)fluoren-2-yl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine;4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157525130
3,7-Dimethylisoquinoline;2,6-dimethylnaphthalene;3,7-dimethylquinoline;ethane;1-fluoro-4-methylbenzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;5-methyl-2-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyrimidine;1-methyl-4-(1,1,2-trifluoroethyl)benzene;1,4-xylene
CID 157752592
2-(5,7-dimethyl-1H-naphthalen-1-id-2-yl)pyridine;2,4-diphenyl-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;bis(iridium);2-phenylbenzo[h]quinazoline;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline
CID 157757534
1,4-Bis[(4-ethylphenyl)methyl]benzene;1,4-diethylbenzene;3,7-diethylisoquinoline;2,6-diethylnaphthalene;2,7-diethylphenanthrene;3,7-diethylquinoline;ethane;1-ethyl-4-(4-ethylphenyl)benzene;1-ethyl-4-[2-(4-ethylphenyl)propan-2-yl]benzene;5-ethyl-2-(4-ethylphenyl)pyridine;5-ethyl-2-(4-ethylphenyl)pyrimidine;1-ethyl-4-fluorobenzene;1-ethyl-4-(1,1,2-trifluoroethyl)benzene
CID 158358515
7-(2,2-Dimethylpropyl)-4-(4-fluoro-2-methylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2-methylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2-methylphenyl)-3-methyl-7-propan-2-ylquinazolin-3-ium;bis(3-methyl-7-propyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
CID 158368536
2-Tert-butyl-4-[8-[2-tert-butyl-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]-4-phenylpyren-1-yl]-6-(2,4,6-trimethylphenyl)pyrimidine;2-[8-(4,6-dimethylpyrimidin-2-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]pyren-1-yl]-4,6-dimethylpyrimidine;4-(2-methylphenyl)-2-[8-[4-(2-methylphenyl)pyrimidin-2-yl]-3,6-bis(2-propan-2-ylphenyl)pyren-1-yl]pyrimidine
CID 158432573

Frequently Asked Questions

What is the IUPAC name of bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium?
The IUPAC name of bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium (CID 158610079) is bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium.
What is the SMILES notation for bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium?
The canonical SMILES for bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium is Cc1cc(C)c(C)c(-c2c3ccc(C4CCCC4)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(C4CCCC4)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC4CCCC4)cc3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccc(CC4CCCC4)cc3nc[n+]2C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)cnc2c1.
What is the InChIKey of bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium?
The InChIKey is KKTJJIQUGRTYJJ-SRXCMYRXSA-N. The full InChI is InChI=1S/2C24H29N2.C23H26F3N2.2C23H27N2.C21H25N2/c2*1-16-11-17(2)18(3)22(12-16)24-21-10-9-20(13-19-7-5-6-8-19)14-23(21)25-15-26(24)4;1-14-9-15(2)16(3)19(10-14)21-18-8-7-17(11-20(18)27-13-28(21)6)12-22(4,5)23(24,25)26;2*1-15-11-16(2)17(3)21(12-15)23-20-10-9-19(18-7-5-6-8-18)13-22(20)24-14-25(23)4;1-13(2)17-7-8-18-20(11-17)22-12-23(6)21(18)19-10-14(3)9-15(4)16(19)5/h2*9-12,14-15,19H,5-8,13H2,1-4H3;7-11,13H,12H2,1-6H3;2*9-14,18H,5-8H2,1-4H3;7-13H,1-6H3/q6*+1/i;;;;;1D3,13D.
What are the key properties of bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium?
bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium has a molecular weight of 2050.92 g/mol, XLogP of 31.94, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-(cyclopentylmethyl)-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);bis(7-cyclopentyl-3-methyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium);3-methyl-7-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium is sourced from PubChem (CID 158610079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).