10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C28H24N3+ — CID 123255845

About 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 123255845) has the molecular formula C28H24N3+ and a molecular weight of 402.52 g/mol. Its IUPAC name is 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 123255845
• Molecular Formula: C28H24N3+
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.20
• IUPAC Name: 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: Cc1cccc(C)c1-c1ccc2c(c1)c1nccc(C)c1c1n2c2ccccc2[n+]1C
• InChI: InChI=1S/C28H24N3/c1-17-8-7-9-18(2)25(17)20-12-13-22-21(16-20)27-26(19(3)14-15-29-27)28-30(4)23-10-5-6-11-24(23)31(22)28/h5-16H,1-4H3/q+1
• InChIKey: VCFVWGCBJAAAJW-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	6.21
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 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 123255845) is 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is Cc1cccc(C)c1-c1ccc2c(c1)c1nccc(C)c1c1n2c2ccccc2[n+]1C.

What is the InChIKey of 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is VCFVWGCBJAAAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N3/c1-17-8-7-9-18(2)25(17)20-12-13-22-21(16-20)27-26(19(3)14-15-29-27)28-30(4)23-10-5-6-11-24(23)31(22)28/h5-16H,1-4H3/q+1.

What are the key properties of 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 402.52 g/mol, XLogP of 6.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,6-dimethylphenyl)-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 123255845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).