1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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

C118H110N6O4+4 — CID 158247582

About 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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

1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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 158247582) has the molecular formula C118H110N6O4+4 and a molecular weight of 1718.47 g/mol. Its IUPAC name is 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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: 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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: 158247582
• Molecular Formula: C118H110N6O4+4
• Molecular Weight: 1718.47 g/mol
• Exact Mass: 1717.12
• IUPAC Name: 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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])c1cc(-c2c(C)ccc3c2oc2c4c(ccc23)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c2ncccc2-4)[n+](C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2ccc4c(c23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])[n+](C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2ccc4c(c23)C(C)(C)c2ccccc2-4)[n+](C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2nc4c(cc23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])[n+](C)cc1C([2H])([2H])[2H]
• InChI: InChI=1S/2C30H28NO.2C29H27N2O/c1-17-11-12-22-27-25(32-29(22)26(17)24-15-18(2)19(3)16-31(24)6)14-13-21-20-9-7-8-10-23(20)30(4,5)28(21)27;1-17-11-12-21-28-25(32-29(21)26(17)24-15-18(2)19(3)16-31(24)6)14-13-23-27(28)20-9-7-8-10-22(20)30(23,4)5;1-16-9-10-19-20-11-12-22-25(21-8-7-13-30-28(21)29(22,4)5)27(20)32-26(19)24(16)23-14-17(2)18(3)15-31(23)6;1-16-11-12-20-22-14-21-19-9-7-8-10-23(19)29(4,5)27(21)30-28(22)32-26(20)25(16)24-13-17(2)18(3)15-31(24)6/h2*7-16H,1-6H3;2*7-15H,1-6H3/q4*+1/i2D3,3D3;3*2D3,3D3,4D3,5D3
• InChIKey: MJZIZTZEPIRYDV-ZZQIXFDVSA-N
• XLogP: 28.03
• TPSA: 93.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1718.47
LogP ≤ 5	28.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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 158247582) is 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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])c1cc(-c2c(C)ccc3c2oc2c4c(ccc23)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c2ncccc2-4)[n+](C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2ccc4c(c23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])[n+](C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2ccc4c(c23)C(C)(C)c2ccccc2-4)[n+](C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2nc4c(cc23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])[n+](C)cc1C([2H])([2H])[2H].

What is the InChIKey of 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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 MJZIZTZEPIRYDV-ZZQIXFDVSA-N. The full InChI is InChI=1S/2C30H28NO.2C29H27N2O/c1-17-11-12-22-27-25(32-29(22)26(17)24-15-18(2)19(3)16-31(24)6)14-13-21-20-9-7-8-10-23(20)30(4,5)28(21)27;1-17-11-12-21-28-25(32-29(21)26(17)24-15-18(2)19(3)16-31(24)6)14-13-23-27(28)20-9-7-8-10-22(20)30(23,4)5;1-16-9-10-19-20-11-12-22-25(21-8-7-13-30-28(21)29(22,4)5)27(20)32-26(19)24(16)23-14-17(2)18(3)15-31(23)6;1-16-11-12-20-22-14-21-19-9-7-8-10-23(19)29(4,5)27(21)30-28(22)32-26(20)25(16)24-13-17(2)18(3)15-31(24)6/h2*7-16H,1-6H3;2*7-15H,1-6H3/q4*+1/i2D3,3D3;3*2D3,3D3,4D3,5D3.

What are the key properties of 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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?

1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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 1718.47 g/mol, XLogP of 28.03, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4,5-bis(trideuteriomethyl)-2-(3,12,12-trimethylfluoreno[2,1-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-[6-methyl-14,14-bis(trideuteriomethyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;17-methyl-18-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-7-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 158247582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).