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

C30H29N2O+ — CID 155648736

About 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

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 (PubChem CID 155648736) has the molecular formula C30H29N2O+ and a molecular weight of 440.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155648736
• Molecular Formula: C30H29N2O+
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.27
• IUPAC Name: 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
• SMILES: [2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4c(cc23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1
• InChI: InChI=1S/C30H29N2O/c1-17(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/h7-17H,1-6H3/q+1/i4D3,5D3,17D
• InChIKey: RQTQFOYDBOADSJ-LTXBSDFESA-N
• XLogP: 7.21
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-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?

The IUPAC name of 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 (CID 155648736) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2nc4c(cc23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1.

What is the InChIKey of 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?

The InChIKey is RQTQFOYDBOADSJ-LTXBSDFESA-N. The full InChI is InChI=1S/C30H29N2O/c1-17(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/h7-17H,1-6H3/q+1/i4D3,5D3,17D.

What are the key properties of 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?

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 has a molecular weight of 440.62 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155648736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).