1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C117H92N11O7+5 — CID 158638797

About 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 158638797) has the molecular formula C117H92N11O7+5 and a molecular weight of 1767.11 g/mol. Its IUPAC name is 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• PubChem CID: 158638797
• Molecular Formula: C117H92N11O7+5
• Molecular Weight: 1767.11 g/mol
• Exact Mass: 1765.73
• IUPAC Name: 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• SMILES: Cc1c(-c2cccc[n+]2C)c2oc3oc4ccccc4c3c2c2ccccc12.Cc1c(-c2nccc[n+]2C)c2oc3ncccc3c2c2ccccc12.Cc1cc[n+](C)c(-c2c(C)c3ccccc3c3c2oc2nc(C)ccc23)n1.Cc1cc[n+](C)c(-c2c(C)c3ccccc3c3c2oc2oc4ccccc4c23)c1.[2H]C([2H])([2H])c1cnc(-c2c(C)c3ccccc3c3c2oc2ncccc23)[n+](C)c1
• InChI: InChI=1S/C26H20NO2.C25H18NO2.C23H20N3O.C22H18N3O.C21H16N3O/c1-15-12-13-27(3)20(14-15)22-16(2)17-8-4-5-9-18(17)23-24-19-10-6-7-11-21(19)28-26(24)29-25(22)23;1-15-16-9-3-4-10-17(16)22-23-18-11-5-6-13-20(18)27-25(23)28-24(22)21(15)19-12-7-8-14-26(19)2;1-13-9-10-18-20-17-8-6-5-7-16(17)15(3)19(21(20)27-23(18)25-13)22-24-14(2)11-12-26(22)4;1-13-11-24-21(25(3)12-13)18-14(2)15-7-4-5-8-16(15)19-17-9-6-10-23-22(17)26-20(18)19;1-13-14-7-3-4-8-15(14)18-16-9-5-10-23-21(16)25-19(18)17(13)20-22-11-6-12-24(20)2/h4-14H,1-3H3;3-14H,1-2H3;5-12H,1-4H3;4-12H,1-3H3;3-12H,1-2H3/q5*+1/i;;;1D3
• InChIKey: FQTWHMFTUBZNNX-GSAFMDPUSA-N
• XLogP: 26.79
• TPSA: 188.72 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.11
LogP ≤ 5	26.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The IUPAC name of 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 158638797) is 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

What is the SMILES notation for 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The canonical SMILES for 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is Cc1c(-c2cccc[n+]2C)c2oc3oc4ccccc4c3c2c2ccccc12.Cc1c(-c2nccc[n+]2C)c2oc3ncccc3c2c2ccccc12.Cc1cc[n+](C)c(-c2c(C)c3ccccc3c3c2oc2nc(C)ccc23)n1.Cc1cc[n+](C)c(-c2c(C)c3ccccc3c3c2oc2oc4ccccc4c23)c1.[2H]C([2H])([2H])c1cnc(-c2c(C)c3ccccc3c3c2oc2ncccc23)[n+](C)c1.

What is the InChIKey of 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The InChIKey is FQTWHMFTUBZNNX-GSAFMDPUSA-N. The full InChI is InChI=1S/C26H20NO2.C25H18NO2.C23H20N3O.C22H18N3O.C21H16N3O/c1-15-12-13-27(3)20(14-15)22-16(2)17-8-4-5-9-18(17)23-24-19-10-6-7-11-21(19)28-26(24)29-25(22)23;1-15-16-9-3-4-10-17(16)22-23-18-11-5-6-13-20(18)27-25(23)28-24(22)21(15)19-12-7-8-14-26(19)2;1-13-9-10-18-20-17-8-6-5-7-16(17)15(3)19(21(20)27-23(18)25-13)22-24-14(2)11-12-26(22)4;1-13-11-24-21(25(3)12-13)18-14(2)15-7-4-5-8-16(15)19-17-9-6-10-23-22(17)26-20(18)19;1-13-14-7-3-4-8-15(14)18-16-9-5-10-23-21(16)25-19(18)17(13)20-22-11-6-12-24(20)2/h4-14H,1-3H3;3-14H,1-2H3;5-12H,1-4H3;4-12H,1-3H3;3-12H,1-2H3/q5*+1/i;;;1D3;.

What are the key properties of 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 1767.11 g/mol, XLogP of 26.79, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-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;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 158638797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).