5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene

C26H31N2+ — CID 123342916

About 5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene

5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene (PubChem CID 123342916) has the molecular formula C26H31N2+ and a molecular weight of 371.55 g/mol. Its IUPAC name is 5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene.

Molecular Properties

• Compound Name: 5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene
• PubChem CID: 123342916
• Molecular Formula: C26H31N2+
• Molecular Weight: 371.55 g/mol
• Exact Mass: 371.25
• IUPAC Name: 5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene
• SMILES: CCC1(CC)CCc2cccc3ccn4c5cc(C(C)(C)C)ccc5[n+]1c4c23
• InChI: InChI=1S/C26H31N2/c1-6-26(7-2)15-13-18-9-8-10-19-14-16-27-22-17-20(25(3,4)5)11-12-21(22)28(26)24(27)23(18)19/h8-12,14,16-17H,6-7,13,15H2,1-5H3/q+1
• InChIKey: QDDXARJWHKMFLN-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.55
LogP ≤ 5	6.29
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-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene?

The IUPAC name of 5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene (CID 123342916) is 5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene.

What is the SMILES notation for 5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene?

The canonical SMILES for 5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene is CCC1(CC)CCc2cccc3ccn4c5cc(C(C)(C)C)ccc5[n+]1c4c23.

What is the InChIKey of 5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene?

The InChIKey is QDDXARJWHKMFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2/c1-6-26(7-2)15-13-18-9-8-10-19-14-16-27-22-17-20(25(3,4)5)11-12-21(22)28(26)24(27)23(18)19/h8-12,14,16-17H,6-7,13,15H2,1-5H3/q+1.

What are the key properties of 5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene?

5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene has a molecular weight of 371.55 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-18,18-diethyl-8-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1(19),2(7),3,5,9,11(20),12,14-octaene is sourced from PubChem (CID 123342916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).