10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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

C115H105N7O4+4 — CID 158797971

About 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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

10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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 (PubChem CID 158797971) has the molecular formula C115H105N7O4+4 and a molecular weight of 1684.36 g/mol. Its IUPAC name is 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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.

Molecular Properties

• Compound Name: 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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
• PubChem CID: 158797971
• Molecular Formula: C115H105N7O4+4
• Molecular Weight: 1684.36 g/mol
• Exact Mass: 1683.04
• IUPAC Name: 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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
• SMILES: [2H]C([2H])([2H])CC1(C([2H])([2H])C([2H])([2H])[2H])c2ccccc2-c2cc3c(nc21)oc1c(-c2cc(C([2H])([2H])[2H])cc[n+]2C)c(C)ccc13.[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1.[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)-c2cccnc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1.[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4c(cc23)C(C)(C([2H])([2H])[2H])c2ccccc2-4)c1
• InChI: InChI=1S/C30H29N2O.C29H26NO.2C28H25N2O/c1-6-30(7-2)24-11-9-8-10-20(24)22-17-23-21-13-12-19(4)26(25-16-18(3)14-15-32(25)5)27(21)33-29(23)31-28(22)30;1-17-12-13-30(5)25(14-17)27-18(2)10-11-20-22-15-21-19-8-6-7-9-23(19)29(3,4)24(21)16-26(22)31-28(20)27;1-16-10-12-30(5)23(13-16)25-17(2)8-9-18-21-14-20-19-7-6-11-29-27(19)28(3,4)22(20)15-24(21)31-26(18)25;1-16-12-13-30(5)23(14-16)24-17(2)10-11-18-20-15-22-25(29-27(20)31-26(18)24)19-8-6-7-9-21(19)28(22,3)4/h8-17H,6-7H2,1-5H3;6-16H,1-5H3;2*6-15H,1-5H3/q4*+1/i1D3,2D3,3D3,6D2;2*1D3,3D3,4D3;1D3,3D3
• InChIKey: SPIBVFHEVTXDSA-CSJGULEXSA-N
• XLogP: 26.97
• TPSA: 106.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1684.36
LogP ≤ 5	26.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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?

The IUPAC name of 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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 (CID 158797971) is 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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.

What is the SMILES notation for 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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?

The canonical SMILES for 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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 is [2H]C([2H])([2H])CC1(C([2H])([2H])C([2H])([2H])[2H])c2ccccc2-c2cc3c(nc21)oc1c(-c2cc(C([2H])([2H])[2H])cc[n+]2C)c(C)ccc13.[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1.[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)-c2cccnc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1.[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4c(cc23)C(C)(C([2H])([2H])[2H])c2ccccc2-4)c1.

What is the InChIKey of 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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?

The InChIKey is SPIBVFHEVTXDSA-CSJGULEXSA-N. The full InChI is InChI=1S/C30H29N2O.C29H26NO.2C28H25N2O/c1-6-30(7-2)24-11-9-8-10-20(24)22-17-23-21-13-12-19(4)26(25-16-18(3)14-15-32(25)5)27(21)33-29(23)31-28(22)30;1-17-12-13-30(5)25(14-17)27-18(2)10-11-20-22-15-21-19-8-6-7-9-23(19)29(3,4)24(21)16-26(22)31-28(20)27;1-16-10-12-30(5)23(13-16)25-17(2)8-9-18-21-14-20-19-7-6-11-29-27(19)28(3,4)22(20)15-24(21)31-26(18)25;1-16-12-13-30(5)23(14-16)24-17(2)10-11-18-20-15-22-25(29-27(20)31-26(18)24)19-8-6-7-9-21(19)28(22,3)4/h8-17H,6-7H2,1-5H3;6-16H,1-5H3;2*6-15H,1-5H3/q4*+1/i1D3,2D3,3D3,6D2;2*1D3,3D3,4D3;1D3,3D3.

What are the key properties of 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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?

10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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 has a molecular weight of 1684.36 g/mol, XLogP of 26.97, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10,17-dimethyl-18-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10-(trideuteriomethyl)-20-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene;1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium;17-methyl-16-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-14-oxa-8-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-14-(1,1,2,2,2-pentadeuterioethyl)-14-(2,2,2-trideuterioethyl)-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 is sourced from PubChem (CID 158797971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).