9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C127H131F2N10O3+5 — CID 161375235

About 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 161375235) has the molecular formula C127H131F2N10O3+5 and a molecular weight of 1887.53 g/mol. Its IUPAC name is 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161375235
• Molecular Formula: C127H131F2N10O3+5
• Molecular Weight: 1887.53 g/mol
• Exact Mass: 1886.06
• IUPAC Name: 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc(-c2c3ccc(CC(C)C)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(-c2c3ccccc3nc[n+]2C)c(C)c(C)c1F.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)C)cccc4[n+]3C)c(C)c(C)cc12.[2H]C([2H])(c1cccc2c1ccc(-c1c(C)c(C)cc3c1oc1nc(C)ccc13)[n+]2C)C(C)C.[2H]C([2H])(c1cccc2c1ccc(-c1c(C)c3ccccc3c3c1oc1nc(C)ccc13)[n+]2C)C(C)C
• InChI: InChI=1S/C31H29N2O.2C28H29N2O.C22H26FN2.C18H18FN2/c1-18(2)17-21-9-8-12-26-23(21)15-16-27(33(26)5)28-20(4)22-10-6-7-11-24(22)29-25-14-13-19(3)32-31(25)34-30(28)29;2*1-16(2)14-20-8-7-9-24-21(20)12-13-25(30(24)6)26-19(5)17(3)15-23-22-11-10-18(4)29-28(22)31-27(23)26;1-13(2)9-17-7-8-18-20(11-17)24-12-25(6)22(18)19-10-14(3)21(23)16(5)15(19)4;1-11-9-15(12(2)13(3)17(11)19)18-14-7-5-6-8-16(14)20-10-21(18)4/h6-16,18H,17H2,1-5H3;2*7-13,15-16H,14H2,1-6H3;7-8,10-13H,9H2,1-6H3;5-10H,1-4H3/q5*+1/i17D2;14D2
• InChIKey: RQVQYPQMVBMRPH-QLCFMWIVSA-N
• XLogP: 29.87
• TPSA: 123.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1887.53
LogP ≤ 5	29.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 161375235) is 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1cc(-c2c3ccc(CC(C)C)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(-c2c3ccccc3nc[n+]2C)c(C)c(C)c1F.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)C)cccc4[n+]3C)c(C)c(C)cc12.[2H]C([2H])(c1cccc2c1ccc(-c1c(C)c(C)cc3c1oc1nc(C)ccc13)[n+]2C)C(C)C.[2H]C([2H])(c1cccc2c1ccc(-c1c(C)c3ccccc3c3c1oc1nc(C)ccc13)[n+]2C)C(C)C.

What is the InChIKey of 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is RQVQYPQMVBMRPH-QLCFMWIVSA-N. The full InChI is InChI=1S/C31H29N2O.2C28H29N2O.C22H26FN2.C18H18FN2/c1-18(2)17-21-9-8-12-26-23(21)15-16-27(33(26)5)28-20(4)22-10-6-7-11-24(22)29-25-14-13-19(3)32-31(25)34-30(28)29;2*1-16(2)14-20-8-7-9-24-21(20)12-13-25(30(24)6)26-19(5)17(3)15-23-22-11-10-18(4)29-28(22)31-27(23)26;1-13(2)9-17-7-8-18-20(11-17)24-12-25(6)22(18)19-10-14(3)21(23)16(5)15(19)4;1-11-9-15(12(2)13(3)17(11)19)18-14-7-5-6-8-16(14)20-10-21(18)4/h6-16,18H,17H2,1-5H3;2*7-13,15-16H,14H2,1-6H3;7-8,10-13H,9H2,1-6H3;5-10H,1-4H3/q5*+1/i17D2;14D2;;;.

What are the key properties of 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1887.53 g/mol, XLogP of 29.87, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methylquinazolin-3-ium;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161375235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).