6-cyclohexyl-3,15,16-trimethyl-11-(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

C28H34NO+ — CID 166053356

About 6-cyclohexyl-3,15,16-trimethyl-11-(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

6-cyclohexyl-3,15,16-trimethyl-11-(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 166053356) has the molecular formula C28H34NO+ and a molecular weight of 400.59 g/mol. Its IUPAC name is 6-cyclohexyl-3,15,16-trimethyl-11-(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: 6-cyclohexyl-3,15,16-trimethyl-11-(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: 166053356
• Molecular Formula: C28H34NO+
• Molecular Weight: 400.59 g/mol
• Exact Mass: 400.26
• IUPAC Name: 6-cyclohexyl-3,15,16-trimethyl-11-(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)cc3c2c(c1C)-c1c(c(C2CCCCC2)cc[n+]1C)O3
• InChI: InChI=1S/C28H34NO/c1-17(2)13-20-15-22-14-18(3)19(4)25-26(22)24(16-20)30-28-23(11-12-29(5)27(25)28)21-9-7-6-8-10-21/h11-12,14-17,21H,6-10,13H2,1-5H3/q+1
• InChIKey: GKTNLROWLJLRTO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.59
LogP ≤ 5	7.30
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 6-cyclohexyl-3,15,16-trimethyl-11-(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 6-cyclohexyl-3,15,16-trimethyl-11-(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 166053356) is 6-cyclohexyl-3,15,16-trimethyl-11-(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 6-cyclohexyl-3,15,16-trimethyl-11-(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 6-cyclohexyl-3,15,16-trimethyl-11-(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)cc3c2c(c1C)-c1c(c(C2CCCCC2)cc[n+]1C)O3.

What is the InChIKey of 6-cyclohexyl-3,15,16-trimethyl-11-(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 GKTNLROWLJLRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34NO/c1-17(2)13-20-15-22-14-18(3)19(4)25-26(22)24(16-20)30-28-23(11-12-29(5)27(25)28)21-9-7-6-8-10-21/h11-12,14-17,21H,6-10,13H2,1-5H3/q+1.

What are the key properties of 6-cyclohexyl-3,15,16-trimethyl-11-(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?

6-cyclohexyl-3,15,16-trimethyl-11-(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 400.59 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-3,15,16-trimethyl-11-(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 166053356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).