4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium

C67H64N2O2+2 — CID 159158037

About 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium

4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium (PubChem CID 159158037) has the molecular formula C67H64N2O2+2 and a molecular weight of 932.28 g/mol. Its IUPAC name is 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium
• PubChem CID: 159158037
• Molecular Formula: C67H64N2O2+2
• Molecular Weight: 932.28 g/mol
• Exact Mass: 931.51
• IUPAC Name: 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium
• SMILES: [2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2ccc4c5ccccc5ccc4c23)c1)C(C)(C)C.[2H]C1(c2cc[n+](C)c(-c3c(C)ccc4c3oc3ccc5c6ccccc6ccc5c34)c2)CCC(C)(C)CC1
• InChI: InChI=1S/C35H34NO.C32H30NO/c1-22-9-11-29-33-28-12-10-24-7-5-6-8-26(24)27(28)13-14-31(33)37-34(29)32(22)30-21-25(17-20-36(30)4)23-15-18-35(2,3)19-16-23;1-20-10-12-26-30-25-13-11-22-8-6-7-9-23(22)24(25)14-15-28(30)34-31(26)29(20)27-18-21(16-17-33(27)5)19-32(2,3)4/h5-14,17,20-21,23H,15-16,18-19H2,1-4H3;6-18H,19H2,1-5H3/q2*+1/i23D;19D2
• InChIKey: HWHLGLHIUMGBOP-SDTZSXOPSA-N
• XLogP: 17.66
• TPSA: 34.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.28
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium?

The IUPAC name of 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium (CID 159158037) is 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium.

What is the SMILES notation for 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium?

The canonical SMILES for 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium is [2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2ccc4c5ccccc5ccc4c23)c1)C(C)(C)C.[2H]C1(c2cc[n+](C)c(-c3c(C)ccc4c3oc3ccc5c6ccccc6ccc5c34)c2)CCC(C)(C)CC1.

What is the InChIKey of 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium?

The InChIKey is HWHLGLHIUMGBOP-SDTZSXOPSA-N. The full InChI is InChI=1S/C35H34NO.C32H30NO/c1-22-9-11-29-33-28-12-10-24-7-5-6-8-26(24)27(28)13-14-31(33)37-34(29)32(22)30-21-25(17-20-36(30)4)23-15-18-35(2,3)19-16-23;1-20-10-12-26-30-25-13-11-22-8-6-7-9-23(22)24(25)14-15-28(30)34-31(26)29(20)27-18-21(16-17-33(27)5)19-32(2,3)4/h5-14,17,20-21,23H,15-16,18-19H2,1-4H3;6-18H,19H2,1-5H3/q2*+1/i23D;19D2.

What are the key properties of 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium?

4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium has a molecular weight of 932.28 g/mol, XLogP of 17.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium is sourced from PubChem (CID 159158037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).