9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

C136H116N9O5+5 — CID 157386379

About 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (PubChem CID 157386379) has the molecular formula C136H116N9O5+5 and a molecular weight of 1983.65 g/mol. Its IUPAC name is 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
• PubChem CID: 157386379
• Molecular Formula: C136H116N9O5+5
• Molecular Weight: 1983.65 g/mol
• Exact Mass: 1982.08
• IUPAC Name: 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
• SMILES: [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2-c2c1ccc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21.[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2cccnc2-c2c1ccc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21.[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccncc2-c2c1ccc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21.[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2cnccc2-c2c1ccc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21.[2H]C([2H])([2H])C1(C)c2ccccc2-c2c1cnc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21
• InChI: InChI=1S/C28H24NO.4C27H23N2O/c1-17-12-13-18-19-14-15-22-25(20-9-5-6-10-21(20)28(22,2)3)27(19)30-26(18)24(17)23-11-7-8-16-29(23)4;1-16-10-11-17-18-12-13-19-23(24-20(27(19,2)3)8-7-14-28-24)26(18)30-25(17)22(16)21-9-5-6-15-29(21)4;1-16-12-13-18-24-26(30-25(18)22(16)21-11-7-8-14-29(21)4)23-17-9-5-6-10-19(17)27(2,3)20(23)15-28-24;1-16-8-9-17-18-10-11-21-24(19-15-28-13-12-20(19)27(21,2)3)26(18)30-25(17)23(16)22-7-5-6-14-29(22)4;1-16-8-9-17-18-10-11-20-24(19-12-13-28-15-21(19)27(20,2)3)26(18)30-25(17)23(16)22-7-5-6-14-29(22)4/h5-16H,1-4H3;4*5-15H,1-4H3/q5*+1/i2*2D3,3D3;2D3;2*2D3,3D3
• InChIKey: OZOLXFJGDAUYND-RFNUQYFCSA-N
• XLogP: 31.04
• TPSA: 136.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1983.65
LogP ≤ 5	31.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The IUPAC name of 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (CID 157386379) is 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

What is the SMILES notation for 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The canonical SMILES for 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2-c2c1ccc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21.[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2cccnc2-c2c1ccc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21.[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccncc2-c2c1ccc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21.[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2cnccc2-c2c1ccc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21.[2H]C([2H])([2H])C1(C)c2ccccc2-c2c1cnc1c2oc2c(-c3cccc[n+]3C)c(C)ccc21.

What is the InChIKey of 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The InChIKey is OZOLXFJGDAUYND-RFNUQYFCSA-N. The full InChI is InChI=1S/C28H24NO.4C27H23N2O/c1-17-12-13-18-19-14-15-22-25(20-9-5-6-10-21(20)28(22,2)3)27(19)30-26(18)24(17)23-11-7-8-16-29(23)4;1-16-10-11-17-18-12-13-19-23(24-20(27(19,2)3)8-7-14-28-24)26(18)30-25(17)22(16)21-9-5-6-15-29(21)4;1-16-12-13-18-24-26(30-25(18)22(16)21-11-7-8-14-29(21)4)23-17-9-5-6-10-19(17)27(2,3)20(23)15-28-24;1-16-8-9-17-18-10-11-21-24(19-15-28-13-12-20(19)27(21,2)3)26(18)30-25(17)23(16)22-7-5-6-14-29(22)4;1-16-8-9-17-18-10-11-20-24(19-12-13-28-15-21(19)27(20,2)3)26(18)30-25(17)23(16)22-7-5-6-14-29(22)4/h5-16H,1-4H3;4*5-15H,1-4H3/q5*+1/i2*2D3,3D3;2D3;2*2D3,3D3.

What are the key properties of 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene has a molecular weight of 1983.65 g/mol, XLogP of 31.04, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9,17-dimethyl-18-(1-methylpyridin-1-ium-2-yl)-9-(trideuteriomethyl)-20-oxa-12-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14(19),15,17-nonaene;1-methyl-2-[2-methyl-7,7-bis(trideuteriomethyl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-5-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is sourced from PubChem (CID 157386379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).