6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium

C107H116F5N10+5 — CID 159093499

IUPAC6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
SMILESCCC(CC)c1cccc2c(-c3cc(C)c(F)cc3C)[n+](C)cnc12.Cc1cc(-c2c3cc(C4CCC4)ccc3nc[n+]2C)c(C)cc1F.Cc1cc(-c2c3cc(C4CCCC4)ccc3nc[n+]2C)c(C)cc1F.Cc1cc(-c2c3ccc(C4CCC4)cc3nc[n+]2C)c(C)cc1F.Cc1cc(-c2c3cccc(C4CCC4)c3nc[n+]2C)c(C)cc1F
InChIInChI=1S/C22H24FN2.C22H26FN2.3C21H22FN2/c1-14-11-20(23)15(2)10-18(14)22-19-12-17(16-6-4-5-7-16)8-9-21(19)24-13-25(22)3;1-6-16(7-2)17-9-8-10-18-21(17)24-13-25(5)22(18)19-11-15(4)20(23)12-14(19)3;1-13-11-19(22)14(2)10-18(13)21-17-9-5-8-16(15-6-4-7-15)20(17)23-12-24(21)3;1-13-10-19(22)14(2)9-17(13)21-18-11-16(15-5-4-6-15)7-8-20(18)23-12-24(21)3;1-13-10-19(22)14(2)9-18(13)21-17-8-7-16(15-5-4-6-15)11-20(17)23-12-24(21)3/h8-13,16H,4-7H2,1-3H3;8-13,16H,6-7H2,1-5H3;5,8-12,15H,4,6-7H2,1-3H3;2*7-12,15H,4-6H2,1-3H3/q5*+1
InChIKeyKPBFBRYJRUCJQQ-UHFFFAOYSA-N
MW1637.16 g/mol
LogP24.77
Rot. Bonds12

About 6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium

6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium (PubChem CID 159093499) has the molecular formula C107H116F5N10+5 and a molecular weight of 1637.16 g/mol. Its IUPAC name is 6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium.

Molecular Properties

Compound Name6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
PubChem CID159093499
Molecular FormulaC107H116F5N10+5
Molecular Weight1637.16 g/mol
Exact Mass1635.93
IUPAC Name6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
SMILESCCC(CC)c1cccc2c(-c3cc(C)c(F)cc3C)[n+](C)cnc12.Cc1cc(-c2c3cc(C4CCC4)ccc3nc[n+]2C)c(C)cc1F.Cc1cc(-c2c3cc(C4CCCC4)ccc3nc[n+]2C)c(C)cc1F.Cc1cc(-c2c3ccc(C4CCC4)cc3nc[n+]2C)c(C)cc1F.Cc1cc(-c2c3cccc(C4CCC4)c3nc[n+]2C)c(C)cc1F
InChIInChI=1S/C22H24FN2.C22H26FN2.3C21H22FN2/c1-14-11-20(23)15(2)10-18(14)22-19-12-17(16-6-4-5-7-16)8-9-21(19)24-13-25(22)3;1-6-16(7-2)17-9-8-10-18-21(17)24-13-25(5)22(18)19-11-15(4)20(23)12-14(19)3;1-13-11-19(22)14(2)10-18(13)21-17-9-5-8-16(15-6-4-7-15)20(17)23-12-24(21)3;1-13-10-19(22)14(2)9-17(13)21-18-11-16(15-5-4-6-15)7-8-20(18)23-12-24(21)3;1-13-10-19(22)14(2)9-18(13)21-17-8-7-16(15-5-4-6-15)11-20(17)23-12-24(21)3/h8-13,16H,4-7H2,1-3H3;8-13,16H,6-7H2,1-5H3;5,8-12,15H,4,6-7H2,1-3H3;2*7-12,15H,4-6H2,1-3H3/q5*+1
InChIKeyKPBFBRYJRUCJQQ-UHFFFAOYSA-N
XLogP24.77
TPSA83.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001637.16
LogP ≤ 524.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium with MolForge

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Related Compounds

4-(2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium
CID 123283178
8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium
CID 123656345
4-(2,5-dimethylphenyl)-3,6-dimethylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-8-propan-2-ylquinazolin-3-ium
CID 159508083
4-(4-fluoro-2-methylphenyl)-3-methyl-7-pentan-3-ylquinazolin-3-ium
CID 123717752
4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-8-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-8-propan-2-ylquinazolin-3-ium
CID 158761466
5-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;6-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;8-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(cyclopentylmethyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
CID 158928398
2,3-dimethyl-4-(2-methylphenyl)quinazolin-3-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;3-methyl-4-(2-methylphenyl)-8-propan-2-ylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)quinazolin-3-ium
CID 159251538
6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920848
15-cyclopentyl-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722515
4-(4-fluoro-2-methylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium
CID 123301612
4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
CID 170102494
5-cyclopentyl-2-(5-cyclopentyl-2-methylphenyl)-1-methylquinolin-1-ium
CID 140920909

Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium?
The IUPAC name of 6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium (CID 159093499) is 6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium.
What is the SMILES notation for 6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium?
The canonical SMILES for 6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium is CCC(CC)c1cccc2c(-c3cc(C)c(F)cc3C)[n+](C)cnc12.Cc1cc(-c2c3cc(C4CCC4)ccc3nc[n+]2C)c(C)cc1F.Cc1cc(-c2c3cc(C4CCCC4)ccc3nc[n+]2C)c(C)cc1F.Cc1cc(-c2c3ccc(C4CCC4)cc3nc[n+]2C)c(C)cc1F.Cc1cc(-c2c3cccc(C4CCC4)c3nc[n+]2C)c(C)cc1F.
What is the InChIKey of 6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium?
The InChIKey is KPBFBRYJRUCJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN2.C22H26FN2.3C21H22FN2/c1-14-11-20(23)15(2)10-18(14)22-19-12-17(16-6-4-5-7-16)8-9-21(19)24-13-25(22)3;1-6-16(7-2)17-9-8-10-18-21(17)24-13-25(5)22(18)19-11-15(4)20(23)12-14(19)3;1-13-11-19(22)14(2)10-18(13)21-17-9-5-8-16(15-6-4-7-15)20(17)23-12-24(21)3;1-13-10-19(22)14(2)9-17(13)21-18-11-16(15-5-4-6-15)7-8-20(18)23-12-24(21)3;1-13-10-19(22)14(2)9-18(13)21-17-8-7-16(15-5-4-6-15)11-20(17)23-12-24(21)3/h8-13,16H,4-7H2,1-3H3;8-13,16H,6-7H2,1-5H3;5,8-12,15H,4,6-7H2,1-3H3;2*7-12,15H,4-6H2,1-3H3/q5*+1.
What are the key properties of 6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium?
6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium has a molecular weight of 1637.16 g/mol, XLogP of 24.77, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;7-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;8-cyclobutyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;6-cyclopentyl-4-(4-fluoro-2,5-dimethylphenyl)-3-methylquinazolin-3-ium;4-(4-fluoro-2,5-dimethylphenyl)-3-methyl-8-pentan-3-ylquinazolin-3-ium is sourced from PubChem (CID 159093499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).