8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene

C27H22N3+ — CID 159137920

About 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene

8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene (PubChem CID 159137920) has the molecular formula C27H22N3+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene.

Molecular Properties

• Compound Name: 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene
• PubChem CID: 159137920
• Molecular Formula: C27H22N3+
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.18
• IUPAC Name: 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene
• SMILES: Cc1c(-c2cc(-c3ccccc3)cc[n+]2C)c2c(c3ccccc13)-n1ccnc1C2
• InChI: InChI=1S/C27H22N3/c1-18-21-10-6-7-11-22(21)27-23(17-25-28-13-15-30(25)27)26(18)24-16-20(12-14-29(24)2)19-8-4-3-5-9-19/h3-16H,17H2,1-2H3/q+1
• InChIKey: VNOLHYDLRQRJMT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 21.70 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene?

The IUPAC name of 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene (CID 159137920) is 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene.

What is the SMILES notation for 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene?

The canonical SMILES for 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene is Cc1c(-c2cc(-c3ccccc3)cc[n+]2C)c2c(c3ccccc13)-n1ccnc1C2.

What is the InChIKey of 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene?

The InChIKey is VNOLHYDLRQRJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N3/c1-18-21-10-6-7-11-22(21)27-23(17-25-28-13-15-30(25)27)26(18)24-16-20(12-14-29(24)2)19-8-4-3-5-9-19/h3-16H,17H2,1-2H3/q+1.

What are the key properties of 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene?

8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene has a molecular weight of 388.49 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene is sourced from PubChem (CID 159137920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).