5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene

C26H21N2+ — CID 159554484

About 5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene

5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene (PubChem CID 159554484) has the molecular formula C26H21N2+ and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene.

Molecular Properties

• Compound Name: 5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene
• PubChem CID: 159554484
• Molecular Formula: C26H21N2+
• Molecular Weight: 361.47 g/mol
• Exact Mass: 361.17
• IUPAC Name: 5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene
• SMILES: Cc1cccc(C)c1-c1ccc2c3c1c1cccc4c1n1c(c[n+](c31)C2)CC4
• InChI: InChI=1S/C26H21N2/c1-15-5-3-6-16(2)22(15)20-12-10-18-13-27-14-19-11-9-17-7-4-8-21-24(20)23(18)26(27)28(19)25(17)21/h3-8,10,12,14H,9,11,13H2,1-2H3/q+1
• InChIKey: FLJNVXJCSRQENB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.47
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene?

The IUPAC name of 5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene (CID 159554484) is 5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene.

What is the SMILES notation for 5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene?

The canonical SMILES for 5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene is Cc1cccc(C)c1-c1ccc2c3c1c1cccc4c1n1c(c[n+](c31)C2)CC4.

What is the InChIKey of 5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene?

The InChIKey is FLJNVXJCSRQENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N2/c1-15-5-3-6-16(2)22(15)20-12-10-18-13-27-14-19-11-9-17-7-4-8-21-24(20)23(18)26(27)28(19)25(17)21/h3-8,10,12,14H,9,11,13H2,1-2H3/q+1.

What are the key properties of 5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene?

5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene has a molecular weight of 361.47 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethylphenyl)-1-aza-10-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-2(10),3(8),4,6,11,15(20),16,18-octaene is sourced from PubChem (CID 159554484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).