11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C27H34NO+ — CID 166053241

About 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 166053241) has the molecular formula C27H34NO+ and a molecular weight of 388.58 g/mol. Its IUPAC name is 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• PubChem CID: 166053241
• Molecular Formula: C27H34NO+
• Molecular Weight: 388.58 g/mol
• Exact Mass: 388.26
• IUPAC Name: 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: Cc1cc2cc(CC(C)(C)C)cc3c2c(c1C)-c1c(c(CC(C)C)cc[n+]1C)O3
• InChI: InChI=1S/C27H34NO/c1-16(2)11-20-9-10-28(8)25-23-18(4)17(3)12-21-13-19(15-27(5,6)7)14-22(24(21)23)29-26(20)25/h9-10,12-14,16H,11,15H2,1-8H3/q+1
• InChIKey: QQJNUHGCKLJRSL-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.58
LogP ≤ 5	6.84
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 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The IUPAC name of 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 166053241) is 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

What is the SMILES notation for 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The canonical SMILES for 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is Cc1cc2cc(CC(C)(C)C)cc3c2c(c1C)-c1c(c(CC(C)C)cc[n+]1C)O3.

What is the InChIKey of 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The InChIKey is QQJNUHGCKLJRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34NO/c1-16(2)11-20-9-10-28(8)25-23-18(4)17(3)12-21-13-19(15-27(5,6)7)14-22(24(21)23)29-26(20)25/h9-10,12-14,16H,11,15H2,1-8H3/q+1.

What are the key properties of 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 388.58 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 166053241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).