5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

C26H32N3+ — CID 140932621

About 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (PubChem CID 140932621) has the molecular formula C26H32N3+ and a molecular weight of 386.56 g/mol. Its IUPAC name is 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.

Molecular Properties

• Compound Name: 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
• PubChem CID: 140932621
• Molecular Formula: C26H32N3+
• Molecular Weight: 386.56 g/mol
• Exact Mass: 386.26
• IUPAC Name: 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
• SMILES: Cc1c(C(C)(C)C)cnc2c3cccc4c3n3c(c[n+](C)c3c12)C(C)(C)C4(C)C
• InChI: InChI=1S/C26H32N3/c1-15-18(24(2,3)4)13-27-21-16-11-10-12-17-22(16)29-19(26(7,8)25(17,5)6)14-28(9)23(29)20(15)21/h10-14H,1-9H3/q+1
• InChIKey: YZRBKFNWQAYPNW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

The IUPAC name of 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (CID 140932621) is 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.

What is the SMILES notation for 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

The canonical SMILES for 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is Cc1c(C(C)(C)C)cnc2c3cccc4c3n3c(c[n+](C)c3c12)C(C)(C)C4(C)C.

What is the InChIKey of 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

The InChIKey is YZRBKFNWQAYPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N3/c1-15-18(24(2,3)4)13-27-21-16-11-10-12-17-22(16)29-19(26(7,8)25(17,5)6)14-28(9)23(29)20(15)21/h10-14H,1-9H3/q+1.

What are the key properties of 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene has a molecular weight of 386.56 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is sourced from PubChem (CID 140932621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).