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

C125H142F6N12+6 — CID 158368536

IUPAC7-(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
SMILESCCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)cnc2c1.CCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)cnc2c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1.Cc1cc(F)ccc1-c1c2ccc(C(C)C)cc2nc[n+]1C.Cc1cc(F)ccc1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C.Cc1cc(F)ccc1-c1c2ccc(CC(C)C)cc2nc[n+]1C
InChIInChI=1S/C23H26F3N2.C21H24FN2.2C21H25N2.C20H22FN2.C19H20FN2/c1-14-9-15(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;1-14-10-16(22)7-9-17(14)20-18-8-6-15(12-21(2,3)4)11-19(18)23-13-24(20)5;2*1-6-7-17-8-9-18-20(12-17)22-13-23(5)21(18)19-11-14(2)10-15(3)16(19)4;1-13(2)9-15-5-7-18-19(11-15)22-12-23(4)20(18)17-8-6-16(21)10-14(17)3;1-12(2)14-5-7-17-18(10-14)21-11-22(4)19(17)16-8-6-15(20)9-13(16)3/h7-11,13H,12H2,1-6H3;6-11,13H,12H2,1-5H3;2*8-13H,6-7H2,1-5H3;5-8,10-13H,9H2,1-4H3;5-12H,1-4H3/q6*+1
InChIKeyACDUXHXPDMMQBX-UHFFFAOYSA-N
MW1926.58 g/mol
LogP28.42
Rot. Bonds16

About 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

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 (PubChem CID 158368536) has the molecular formula C125H142F6N12+6 and a molecular weight of 1926.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID158368536
Molecular FormulaC125H142F6N12+6
Molecular Weight1926.58 g/mol
Exact Mass1925.14
IUPAC Name7-(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
SMILESCCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)cnc2c1.CCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)cnc2c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1.Cc1cc(F)ccc1-c1c2ccc(C(C)C)cc2nc[n+]1C.Cc1cc(F)ccc1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C.Cc1cc(F)ccc1-c1c2ccc(CC(C)C)cc2nc[n+]1C
InChIInChI=1S/C23H26F3N2.C21H24FN2.2C21H25N2.C20H22FN2.C19H20FN2/c1-14-9-15(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;1-14-10-16(22)7-9-17(14)20-18-8-6-15(12-21(2,3)4)11-19(18)23-13-24(20)5;2*1-6-7-17-8-9-18-20(12-17)22-13-23(5)21(18)19-11-14(2)10-15(3)16(19)4;1-13(2)9-15-5-7-18-19(11-15)22-12-23(4)20(18)17-8-6-16(21)10-14(17)3;1-12(2)14-5-7-17-18(10-14)21-11-22(4)19(17)16-8-6-15(20)9-13(16)3/h7-11,13H,12H2,1-6H3;6-11,13H,12H2,1-5H3;2*8-13H,6-7H2,1-5H3;5-8,10-13H,9H2,1-4H3;5-12H,1-4H3/q6*+1
InChIKeyACDUXHXPDMMQBX-UHFFFAOYSA-N
XLogP28.42
TPSA100.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001926.58
LogP ≤ 528.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;methyl sulfate
CID 168269041
7,18-Bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 51032140
7,18-Bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 139091739
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)
CID 139184535
9,9'-(4,6-Pyrimidinediyldi-6,2-pyridinediyl)bis(acridine)
CID 59726879
6,8,17,19-Tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 88931000
6-methyl-5-N-(3-pyrimidin-4-ylpyridin-2-yl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine
CID 24862754
CID 58731988
CID 58731988
N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-piperidin-1-ylquinazolin-4-amine;4-piperidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine
CID 68725000
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylquinazoline;2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 68725828
4,9-Bis-(4-trifluoromethylphenyl)-1,3,6,8-tetraazapyrene
CID 86704332
1,2-Bis(4-tert-butylphenyl)-1-[2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]-2-[2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]hydrazine
CID 90992006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)cnc2c1.CCCc1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)cnc2c1.Cc1cc(C)c(C)c(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c1.Cc1cc(F)ccc1-c1c2ccc(C(C)C)cc2nc[n+]1C.Cc1cc(F)ccc1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C.Cc1cc(F)ccc1-c1c2ccc(CC(C)C)cc2nc[n+]1C.
What is the InChIKey of 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?
The InChIKey is ACDUXHXPDMMQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N2.C21H24FN2.2C21H25N2.C20H22FN2.C19H20FN2/c1-14-9-15(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;1-14-10-16(22)7-9-17(14)20-18-8-6-15(12-21(2,3)4)11-19(18)23-13-24(20)5;2*1-6-7-17-8-9-18-20(12-17)22-13-23(5)21(18)19-11-14(2)10-15(3)16(19)4;1-13(2)9-15-5-7-18-19(11-15)22-12-23(4)20(18)17-8-6-16(21)10-14(17)3;1-12(2)14-5-7-17-18(10-14)21-11-22(4)19(17)16-8-6-15(20)9-13(16)3/h7-11,13H,12H2,1-6H3;6-11,13H,12H2,1-5H3;2*8-13H,6-7H2,1-5H3;5-8,10-13H,9H2,1-4H3;5-12H,1-4H3/q6*+1.
What are the key properties of 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?
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 has a molecular weight of 1926.58 g/mol, XLogP of 28.42, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158368536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).