8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene

C33H35N2O+ — CID 176823257

About 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene (PubChem CID 176823257) has the molecular formula C33H35N2O+ and a molecular weight of 480.69 g/mol. Its IUPAC name is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene.

Molecular Properties

• Compound Name: 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
• PubChem CID: 176823257
• Molecular Formula: C33H35N2O+
• Molecular Weight: 480.69 g/mol
• Exact Mass: 480.31
• IUPAC Name: 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4c(nc23)C(C)(C)c2ccccc2-4)cc1C([2H])([2H])C(C)(C)C
• InChI: InChI=1S/C33H35N2O/c1-19-13-14-23-29-27(16-24-22-11-9-10-12-25(22)33(6,7)31(24)34-29)36-30(23)28(19)26-15-21(17-32(3,4)5)20(2)18-35(26)8/h9-16,18H,17H2,1-8H3/q+1/i2D3,17D2
• InChIKey: JPPVXDHOGHBZCX-VNTQMXDCSA-N
• XLogP: 7.98
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.69
LogP ≤ 5	7.98
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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?

The IUPAC name of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene (CID 176823257) is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene.

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

The canonical SMILES for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4c(nc23)C(C)(C)c2ccccc2-4)cc1C([2H])([2H])C(C)(C)C.

What is the InChIKey of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?

The InChIKey is JPPVXDHOGHBZCX-VNTQMXDCSA-N. The full InChI is InChI=1S/C33H35N2O/c1-19-13-14-23-29-27(16-24-22-11-9-10-12-25(22)33(6,7)31(24)34-29)36-30(23)28(19)26-15-21(17-32(3,4)5)20(2)18-35(26)8/h9-16,18H,17H2,1-8H3/q+1/i2D3,17D2.

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

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene has a molecular weight of 480.69 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene is sourced from PubChem (CID 176823257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).