8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C96H104N8O4+4 — CID 158796741

About 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 158796741) has the molecular formula C96H104N8O4+4 and a molecular weight of 1448.03 g/mol. Its IUPAC name is 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158796741
• Molecular Formula: C96H104N8O4+4
• Molecular Weight: 1448.03 g/mol
• Exact Mass: 1446.90
• IUPAC Name: 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(CC)ccc23)cc1C(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(CC)ccc23)cc1C([2H])(C)C.[2H]C([2H])([2H])c1c[n+]2c(cc1C(C)C)-c1c(ccc3c1oc1nc(C(C)C)ccc13)C2.[2H]C([2H])([2H])c1c[n+]2c(cc1C([2H])(C)C)-c1c(ccc3c1oc1nc(C(C)C)ccc13)C2
• InChI: InChI=1S/2C24H25N2O.2C24H27N2O/c2*1-13(2)19-10-21-22-16(12-26(21)11-15(19)5)6-7-17-18-8-9-20(14(3)4)25-24(18)27-23(17)22;2*1-7-17-9-11-19-18-10-8-15(4)22(23(18)27-24(19)25-17)21-12-20(14(2)3)16(5)13-26(21)6/h2*6-11,13-14H,12H2,1-5H3;2*8-14H,7H2,1-6H3/q4*+1/i5D3,13D;5D3;5D3,14D;5D3
• InChIKey: MBQLBZBCRVIVJQ-PGRSFRKGSA-N
• XLogP: 23.26
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1448.03
LogP ≤ 5	23.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 158796741) is 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(CC)ccc23)cc1C(C)C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(CC)ccc23)cc1C([2H])(C)C.[2H]C([2H])([2H])c1c[n+]2c(cc1C(C)C)-c1c(ccc3c1oc1nc(C(C)C)ccc13)C2.[2H]C([2H])([2H])c1c[n+]2c(cc1C([2H])(C)C)-c1c(ccc3c1oc1nc(C(C)C)ccc13)C2.

What is the InChIKey of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is MBQLBZBCRVIVJQ-PGRSFRKGSA-N. The full InChI is InChI=1S/2C24H25N2O.2C24H27N2O/c2*1-13(2)19-10-21-22-16(12-26(21)11-15(19)5)6-7-17-18-8-9-20(14(3)4)25-24(18)27-23(17)22;2*1-7-17-9-11-19-18-10-8-15(4)22(23(18)27-24(19)25-17)21-12-20(14(2)3)16(5)13-26(21)6/h2*6-11,13-14H,12H2,1-5H3;2*8-14H,7H2,1-6H3/q4*+1/i5D3,13D;5D3;5D3,14D;5D3.

What are the key properties of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1448.03 g/mol, XLogP of 23.26, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158796741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).