5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene

C27H33N2+ — CID 123229248

About 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene

5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene (PubChem CID 123229248) has the molecular formula C27H33N2+ and a molecular weight of 385.58 g/mol. Its IUPAC name is 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene.

Molecular Properties

• Compound Name: 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene
• PubChem CID: 123229248
• Molecular Formula: C27H33N2+
• Molecular Weight: 385.58 g/mol
• Exact Mass: 385.26
• IUPAC Name: 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene
• SMILES: CCCCc1ccc2c(c1)n1ccc3cccc4c3c1[n+]2C(C)(CC)C4(C)CC
• InChI: InChI=1S/C27H33N2/c1-6-9-11-19-14-15-22-23(18-19)28-17-16-20-12-10-13-21-24(20)25(28)29(22)27(5,8-3)26(21,4)7-2/h10,12-18H,6-9,11H2,1-5H3/q+1
• InChIKey: XKRUZJASVSUPMG-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.58
LogP ≤ 5	6.68
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 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene?

The IUPAC name of 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene (CID 123229248) is 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene.

What is the SMILES notation for 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene?

The canonical SMILES for 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene is CCCCc1ccc2c(c1)n1ccc3cccc4c3c1[n+]2C(C)(CC)C4(C)CC.

What is the InChIKey of 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene?

The InChIKey is XKRUZJASVSUPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2/c1-6-9-11-19-14-15-22-23(18-19)28-17-16-20-12-10-13-21-24(20)25(28)29(22)27(5,8-3)26(21,4)7-2/h10,12-18H,6-9,11H2,1-5H3/q+1.

What are the key properties of 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene?

5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene has a molecular weight of 385.58 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene is sourced from PubChem (CID 123229248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).