15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

C31H36NO+ — CID 164722233

About 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (PubChem CID 164722233) has the molecular formula C31H36NO+ and a molecular weight of 438.64 g/mol. Its IUPAC name is 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
• PubChem CID: 164722233
• Molecular Formula: C31H36NO+
• Molecular Weight: 438.64 g/mol
• Exact Mass: 438.28
• IUPAC Name: 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
• SMILES: Cc1c2c(c(C)c3cc(CC(C)C)ccc13)-c1c3c(cc(CC(C)(C)C)cc3cc[n+]1C)O2
• InChI: InChI=1S/C31H36NO/c1-18(2)13-21-9-10-24-20(4)30-27(19(3)25(24)15-21)29-28-23(11-12-32(29)8)14-22(16-26(28)33-30)17-31(5,6)7/h9-12,14-16,18H,13,17H2,1-8H3/q+1
• InChIKey: RKWCMRCTYYLQBN-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.64
LogP ≤ 5	7.99
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 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The IUPAC name of 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (CID 164722233) is 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

What is the SMILES notation for 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The canonical SMILES for 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is Cc1c2c(c(C)c3cc(CC(C)C)ccc13)-c1c3c(cc(CC(C)(C)C)cc3cc[n+]1C)O2.

What is the InChIKey of 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The InChIKey is RKWCMRCTYYLQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36NO/c1-18(2)13-21-9-10-24-20(4)30-27(19(3)25(24)15-21)29-28-23(11-12-32(29)8)14-22(16-26(28)33-30)17-31(5,6)7/h9-12,14-16,18H,13,17H2,1-8H3/q+1.

What are the key properties of 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene has a molecular weight of 438.64 g/mol, XLogP of 7.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,2-dimethylpropyl)-3,10,20-trimethyl-6-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is sourced from PubChem (CID 164722233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).