16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C26H26N3+ — CID 123489617

About 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 123489617) has the molecular formula C26H26N3+ and a molecular weight of 380.52 g/mol. Its IUPAC name is 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 123489617
• Molecular Formula: C26H26N3+
• Molecular Weight: 380.52 g/mol
• Exact Mass: 380.21
• IUPAC Name: 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: Cc1cc(C)c2c(n1)c1ccccc1n1c3c(C4CCCC4)cccc3[n+](C)c21
• InChI: InChI=1S/C26H26N3/c1-16-15-17(2)27-24-20-11-6-7-13-21(20)29-25-19(18-9-4-5-10-18)12-8-14-22(25)28(3)26(29)23(16)24/h6-8,11-15,18H,4-5,9-10H2,1-3H3/q+1
• InChIKey: PPJXNBZGNXOQLG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.52
LogP ≤ 5	5.89
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 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 123489617) is 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is Cc1cc(C)c2c(n1)c1ccccc1n1c3c(C4CCCC4)cccc3[n+](C)c21.

What is the InChIKey of 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is PPJXNBZGNXOQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N3/c1-16-15-17(2)27-24-20-11-6-7-13-21(20)29-25-19(18-9-4-5-10-18)12-8-14-22(25)28(3)26(29)23(16)24/h6-8,11-15,18H,4-5,9-10H2,1-3H3/q+1.

What are the key properties of 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 380.52 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-cyclopentyl-3,5,21-trimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 123489617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).