7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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)

C112H126F11N10+5 — CID 159984632

IUPAC7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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)
SMILESCCCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1.CCCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1.Cc1cc(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(-c2c3ccc(CC4CCCC4)cc3nc[n+]2C)c(C)c(C)c1F
InChIInChI=1S/C24H28FN2.2C23H25F4N2.2C21H24FN2/c1-15-11-21(16(2)17(3)23(15)25)24-20-10-9-19(12-18-7-5-6-8-18)13-22(20)26-14-27(24)4;2*1-13-9-18(14(2)15(3)20(13)24)21-17-8-7-16(10-19(17)28-12-29(21)6)11-22(4,5)23(25,26)27;2*1-6-7-16-8-9-17-19(11-16)23-12-24(5)21(17)18-10-13(2)20(22)15(4)14(18)3/h9-11,13-14,18H,5-8,12H2,1-4H3;2*7-10,12H,11H2,1-6H3;2*8-12H,6-7H2,1-5H3/q5*+1
InChIKeyDMJNUYGHDRQTFZ-UHFFFAOYSA-N
MW1821.29 g/mol
LogP26.85
Rot. Bonds15

About 7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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)

7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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) (PubChem CID 159984632) has the molecular formula C112H126F11N10+5 and a molecular weight of 1821.29 g/mol. Its IUPAC name is 7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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).

Molecular Properties

Compound Name7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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)
PubChem CID159984632
Molecular FormulaC112H126F11N10+5
Molecular Weight1821.29 g/mol
Exact Mass1820.00
IUPAC Name7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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)
SMILESCCCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1.CCCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1.Cc1cc(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(-c2c3ccc(CC4CCCC4)cc3nc[n+]2C)c(C)c(C)c1F
InChIInChI=1S/C24H28FN2.2C23H25F4N2.2C21H24FN2/c1-15-11-21(16(2)17(3)23(15)25)24-20-10-9-19(12-18-7-5-6-8-18)13-22(20)26-14-27(24)4;2*1-13-9-18(14(2)15(3)20(13)24)21-17-8-7-16(10-19(17)28-12-29(21)6)11-22(4,5)23(25,26)27;2*1-6-7-16-8-9-17-19(11-16)23-12-24(5)21(17)18-10-13(2)20(22)15(4)14(18)3/h9-11,13-14,18H,5-8,12H2,1-4H3;2*7-10,12H,11H2,1-6H3;2*8-12H,6-7H2,1-5H3/q5*+1
InChIKeyDMJNUYGHDRQTFZ-UHFFFAOYSA-N
XLogP26.85
TPSA83.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001821.29
LogP ≤ 526.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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) 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 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
6-[7-Quinazolin-6-yl-9,9-bis(trifluoromethyl)fluoren-2-yl]quinazoline
CID 59005116
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-N-(9,9-dimethylfluoren-4-yl)-1-N-(2-fluorophenyl)-6-N-phenyl-6-N-quinazolin-4-ylpyrene-1,6-diamine
CID 89799015
1-N-(9,9-dimethylfluoren-4-yl)-1-N-(3-fluorophenyl)-6-N-phenyl-6-N-quinazolin-4-ylpyrene-1,6-diamine
CID 89799024
1-N-(9,9-dimethylfluoren-4-yl)-1-N-(3-fluorophenyl)-6-N-phenyl-6-N-quinazolin-2-ylpyrene-1,6-diamine
CID 89799028
6-N-(9,9-dimethylfluoren-4-yl)-6-N-(4-fluorophenyl)-1-N-phenyl-1-N-quinazolin-4-ylpyrene-1,6-diamine
CID 89799040
6-N-(9,9-dimethylfluoren-4-yl)-6-N-(4-fluorophenyl)-1-N-phenyl-1-N-quinazolin-2-ylpyrene-1,6-diamine
CID 89799041
1-N-(9,9-dimethylfluoren-4-yl)-1-N-(2-fluorophenyl)-6-N-phenyl-6-N-quinazolin-2-ylpyrene-1,6-diamine
CID 89799170

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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)?
The IUPAC name of 7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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) (CID 159984632) is 7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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).
What is the SMILES notation for 7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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)?
The canonical SMILES for 7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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) is CCCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1.CCCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1.Cc1cc(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(-c2c3ccc(CC4CCCC4)cc3nc[n+]2C)c(C)c(C)c1F.
What is the InChIKey of 7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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)?
The InChIKey is DMJNUYGHDRQTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN2.2C23H25F4N2.2C21H24FN2/c1-15-11-21(16(2)17(3)23(15)25)24-20-10-9-19(12-18-7-5-6-8-18)13-22(20)26-14-27(24)4;2*1-13-9-18(14(2)15(3)20(13)24)21-17-8-7-16(10-19(17)28-12-29(21)6)11-22(4,5)23(25,26)27;2*1-6-7-16-8-9-17-19(11-16)23-12-24(5)21(17)18-10-13(2)20(22)15(4)14(18)3/h9-11,13-14,18H,5-8,12H2,1-4H3;2*7-10,12H,11H2,1-6H3;2*8-12H,6-7H2,1-5H3/q5*+1.
What are the key properties of 7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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)?
7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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) has a molecular weight of 1821.29 g/mol, XLogP of 26.85, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylmethyl)-4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;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) is sourced from PubChem (CID 159984632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).