3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene

C26H22N3+ — CID 170236535

About 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene

3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene (PubChem CID 170236535) has the molecular formula C26H22N3+ and a molecular weight of 376.48 g/mol. Its IUPAC name is 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene.

Molecular Properties

• Compound Name: 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
• PubChem CID: 170236535
• Molecular Formula: C26H22N3+
• Molecular Weight: 376.48 g/mol
• Exact Mass: 376.18
• IUPAC Name: 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
• SMILES: Cc1cc(C)c2c(c1C)c1c3c(ccc4nc(-c5ccccc5)n2c43)cc[n+]1C
• InChI: InChI=1S/C26H22N3/c1-15-14-16(2)23-21(17(15)3)25-22-18(12-13-28(25)4)10-11-20-24(22)29(23)26(27-20)19-8-6-5-7-9-19/h5-14H,1-4H3/q+1
• InChIKey: MHQLLOFLMGAEPQ-UHFFFAOYSA-N
• XLogP: 5.65
• 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	376.48
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene?

The IUPAC name of 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene (CID 170236535) is 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene.

What is the SMILES notation for 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene?

The canonical SMILES for 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene is Cc1cc(C)c2c(c1C)c1c3c(ccc4nc(-c5ccccc5)n2c43)cc[n+]1C.

What is the InChIKey of 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene?

The InChIKey is MHQLLOFLMGAEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N3/c1-15-14-16(2)23-21(17(15)3)25-22-18(12-13-28(25)4)10-11-20-24(22)29(23)26(27-20)19-8-6-5-7-9-19/h5-14H,1-4H3/q+1.

What are the key properties of 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene?

3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene has a molecular weight of 376.48 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6,17-tetramethyl-9-phenyl-8,10-diaza-17-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene is sourced from PubChem (CID 170236535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).