9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene

C27H33N2+ — CID 123968217

About 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene

9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene (PubChem CID 123968217) has the molecular formula C27H33N2+ and a molecular weight of 385.58 g/mol. Its IUPAC name is 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene.

Molecular Properties

• Compound Name: 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
• PubChem CID: 123968217
• Molecular Formula: C27H33N2+
• Molecular Weight: 385.58 g/mol
• Exact Mass: 385.26
• IUPAC Name: 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene
• SMILES: CCC1(C)c2cccc3cc(C(C)(C)C)n4c5ccccc5[n+](c4c23)C1(C)CC
• InChI: InChI=1S/C27H33N2/c1-8-26(6)19-14-12-13-18-17-22(25(3,4)5)28-20-15-10-11-16-21(20)29(24(28)23(18)19)27(26,7)9-2/h10-17H,8-9H2,1-7H3/q+1
• InChIKey: RFBPDNFJBNDPIA-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.58
LogP ≤ 5	6.64
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 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene?

The IUPAC name of 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene (CID 123968217) is 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene.

What is the SMILES notation for 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene?

The canonical SMILES for 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene is CCC1(C)c2cccc3cc(C(C)(C)C)n4c5ccccc5[n+](c4c23)C1(C)CC.

What is the InChIKey of 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene?

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

What are the key properties of 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene?

9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene has a molecular weight of 385.58 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2,4,6,9,11(19),12,14-octaene is sourced from PubChem (CID 123968217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).