9,17-dicyclohexyl-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(20),16,18-decaene

C32H36N3+ — CID 123885208

About 9,17-dicyclohexyl-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(20),16,18-decaene

9,17-dicyclohexyl-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(20),16,18-decaene (PubChem CID 123885208) has the molecular formula C32H36N3+ and a molecular weight of 462.66 g/mol. Its IUPAC name is 9,17-dicyclohexyl-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(20),16,18-decaene.

Molecular Properties

• Compound Name: 9,17-dicyclohexyl-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(20),16,18-decaene
• PubChem CID: 123885208
• Molecular Formula: C32H36N3+
• Molecular Weight: 462.66 g/mol
• Exact Mass: 462.29
• IUPAC Name: 9,17-dicyclohexyl-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(20),16,18-decaene
• SMILES: Cc1ccnc2c3c(C4CCCCC4)cccc3n3c4cc(C5CCCCC5)ccc4[n+](C)c3c12
• InChI: InChI=1S/C32H36N3/c1-21-18-19-33-31-29(21)32-34(2)26-17-16-24(22-10-5-3-6-11-22)20-28(26)35(32)27-15-9-14-25(30(27)31)23-12-7-4-8-13-23/h9,14-20,22-23H,3-8,10-13H2,1-2H3/q+1
• InChIKey: RDIUYLAZWRDSNI-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.66
LogP ≤ 5	8.02
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 9,17-dicyclohexyl-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(20),16,18-decaene?

The IUPAC name of 9,17-dicyclohexyl-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(20),16,18-decaene (CID 123885208) is 9,17-dicyclohexyl-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(20),16,18-decaene.

What is the SMILES notation for 9,17-dicyclohexyl-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(20),16,18-decaene?

The canonical SMILES for 9,17-dicyclohexyl-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(20),16,18-decaene is Cc1ccnc2c3c(C4CCCCC4)cccc3n3c4cc(C5CCCCC5)ccc4[n+](C)c3c12.

What is the InChIKey of 9,17-dicyclohexyl-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(20),16,18-decaene?

The InChIKey is RDIUYLAZWRDSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N3/c1-21-18-19-33-31-29(21)32-34(2)26-17-16-24(22-10-5-3-6-11-22)20-28(26)35(32)27-15-9-14-25(30(27)31)23-12-7-4-8-13-23/h9,14-20,22-23H,3-8,10-13H2,1-2H3/q+1.

What are the key properties of 9,17-dicyclohexyl-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(20),16,18-decaene?

9,17-dicyclohexyl-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(20),16,18-decaene has a molecular weight of 462.66 g/mol, XLogP of 8.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,17-dicyclohexyl-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(20),16,18-decaene is sourced from PubChem (CID 123885208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).