9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C24H24N3+ — CID 123802830

About 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 123802830) has the molecular formula C24H24N3+ and a molecular weight of 354.48 g/mol. Its IUPAC name is 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 123802830
• Molecular Formula: C24H24N3+
• Molecular Weight: 354.48 g/mol
• Exact Mass: 354.20
• IUPAC Name: 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• SMILES: CCc1ccc(CC)c2c1c1nccc(C)c1c1n2c2ccccc2[n+]1C
• InChI: InChI=1S/C24H24N3/c1-5-16-11-12-17(6-2)23-21(16)22-20(15(3)13-14-25-22)24-26(4)18-9-7-8-10-19(18)27(23)24/h7-14H,5-6H2,1-4H3/q+1
• InChIKey: KPGQTFDIXWPAPR-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.48
LogP ≤ 5	5.05
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 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 123802830) is 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is CCc1ccc(CC)c2c1c1nccc(C)c1c1n2c2ccccc2[n+]1C.

What is the InChIKey of 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is KPGQTFDIXWPAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N3/c1-5-16-11-12-17(6-2)23-21(16)22-20(15(3)13-14-25-22)24-26(4)18-9-7-8-10-19(18)27(23)24/h7-14H,5-6H2,1-4H3/q+1.

What are the key properties of 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 354.48 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,12-diethyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 123802830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).