18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C30H34NO+ — CID 166496801

About 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 166496801) has the molecular formula C30H34NO+ and a molecular weight of 426.62 g/mol. Its IUPAC name is 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• PubChem CID: 166496801
• Molecular Formula: C30H34NO+
• Molecular Weight: 426.62 g/mol
• Exact Mass: 426.28
• IUPAC Name: 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• SMILES: [2H]c1c([2H])[n+](C)c2c3c(cc(CC(C)C)cc13)Oc1c-2c(C)c2ccccc2c1CC(C)(C)C
• InChI: InChI=1S/C30H34NO/c1-18(2)14-20-15-21-12-13-31(7)28-26-19(3)22-10-8-9-11-23(22)24(17-30(4,5)6)29(26)32-25(16-20)27(21)28/h8-13,15-16,18H,14,17H2,1-7H3/q+1/i12D,13D
• InChIKey: PWULUDAVOWTRGD-LNBFZYQFSA-N
• XLogP: 7.69
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.62
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The IUPAC name of 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (CID 166496801) is 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

What is the SMILES notation for 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The canonical SMILES for 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is [2H]c1c([2H])[n+](C)c2c3c(cc(CC(C)C)cc13)Oc1c-2c(C)c2ccccc2c1CC(C)(C)C.

What is the InChIKey of 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The InChIKey is PWULUDAVOWTRGD-LNBFZYQFSA-N. The full InChI is InChI=1S/C30H34NO/c1-18(2)14-20-15-21-12-13-31(7)28-26-19(3)22-10-8-9-11-23(22)24(17-30(4,5)6)29(26)32-25(16-20)27(21)28/h8-13,15-16,18H,14,17H2,1-7H3/q+1/i12D,13D.

What are the key properties of 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene has a molecular weight of 426.62 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18,19-dideuterio-10-(2,2-dimethylpropyl)-3,20-dimethyl-15-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 166496801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).