18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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

C120H116N8O4+4 — CID 157151626

About 18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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

18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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 (PubChem CID 157151626) has the molecular formula C120H116N8O4+4 and a molecular weight of 1756.43 g/mol. Its IUPAC name is 18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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.

Molecular Properties

• Compound Name: 18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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
• PubChem CID: 157151626
• Molecular Formula: C120H116N8O4+4
• Molecular Weight: 1756.43 g/mol
• Exact Mass: 1755.05
• IUPAC Name: 18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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
• SMILES: [2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)-c2cccnc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1.[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)C(C)(C([2H])([2H])[2H])c2ncccc2-4)c1.[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4c(cc23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1.[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4c(cc23)C(C)(C([2H])([2H])[2H])c2ccccc2-4)c1
• InChI: InChI=1S/4C30H29N2O/c1-17(2)19-11-13-32(6)25(14-19)27-18(3)9-10-20-23-15-24-22(16-26(23)33-28(20)27)21-8-7-12-31-29(21)30(24,4)5;1-17(2)19-11-13-32(6)25(14-19)27-18(3)9-10-20-23-15-22-21-8-7-12-31-29(21)30(4,5)24(22)16-26(23)33-28(20)27;1-17(2)19-13-14-32(6)25(15-19)26-18(3)11-12-20-22-16-24-27(31-29(22)33-28(20)26)21-9-7-8-10-23(21)30(24,4)5;1-17(2)19-13-14-32(6)25(15-19)26-18(3)11-12-21-23-16-22-20-9-7-8-10-24(20)30(4,5)28(22)31-29(23)33-27(21)26/h4*7-17H,1-6H3/q4*+1/i4D3,17D;4D3,5D3,17D;4D3,17D;4D3,5D3,17D
• InChIKey: GKNJREJAFPJJSU-MQUQXYLUSA-N
• XLogP: 28.84
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1756.43
LogP ≤ 5	28.84
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 18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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?

The IUPAC name of 18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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 (CID 157151626) is 18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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.

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

The canonical SMILES for 18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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 is [2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)-c2cccnc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1.[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)C(C)(C([2H])([2H])[2H])c2ncccc2-4)c1.[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4c(cc23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1.[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4c(cc23)C(C)(C([2H])([2H])[2H])c2ccccc2-4)c1.

What is the InChIKey of 18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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?

The InChIKey is GKNJREJAFPJJSU-MQUQXYLUSA-N. The full InChI is InChI=1S/4C30H29N2O/c1-17(2)19-11-13-32(6)25(14-19)27-18(3)9-10-20-23-15-24-22(16-26(23)33-28(20)27)21-8-7-12-31-29(21)30(24,4)5;1-17(2)19-11-13-32(6)25(14-19)27-18(3)9-10-20-23-15-22-21-8-7-12-31-29(21)30(4,5)24(22)16-26(23)33-28(20)27;1-17(2)19-13-14-32(6)25(15-19)26-18(3)11-12-20-22-16-24-27(31-29(22)33-28(20)26)21-9-7-8-10-23(21)30(24,4)5;1-17(2)19-13-14-32(6)25(15-19)26-18(3)11-12-21-23-16-22-20-9-7-8-10-24(20)30(4,5)28(22)31-29(23)33-27(21)26/h4*7-17H,1-6H3/q4*+1/i4D3,17D;4D3,5D3,17D;4D3,17D;4D3,5D3,17D.

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

18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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 has a molecular weight of 1756.43 g/mol, XLogP of 28.84, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-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;18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-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;16-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-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 is sourced from PubChem (CID 157151626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).