9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene

C25H20N3+ — CID 158478380

About 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene

9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene (PubChem CID 158478380) has the molecular formula C25H20N3+ and a molecular weight of 362.46 g/mol. Its IUPAC name is 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene.

Molecular Properties

• Compound Name: 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene
• PubChem CID: 158478380
• Molecular Formula: C25H20N3+
• Molecular Weight: 362.46 g/mol
• Exact Mass: 362.17
• IUPAC Name: 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene
• SMILES: Cc1n[n+](C)c(-c2c(C)c3cccc4c5ccccc5n2c34)c2ccccc12
• InChI: InChI=1S/C25H20N3/c1-15-17-12-8-13-21-19-10-6-7-14-22(19)28(24(17)21)23(15)25-20-11-5-4-9-18(20)16(2)26-27(25)3/h4-14H,1-3H3/q+1
• InChIKey: PHDDAWDWEDPAMW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.46
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene?

The IUPAC name of 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene (CID 158478380) is 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene.

What is the SMILES notation for 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene?

The canonical SMILES for 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene is Cc1n[n+](C)c(-c2c(C)c3cccc4c5ccccc5n2c34)c2ccccc12.

What is the InChIKey of 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene?

The InChIKey is PHDDAWDWEDPAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N3/c1-15-17-12-8-13-21-19-10-6-7-14-22(19)28(24(17)21)23(15)25-20-11-5-4-9-18(20)16(2)26-27(25)3/h4-14H,1-3H3/q+1.

What are the key properties of 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene?

9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene has a molecular weight of 362.46 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,4-dimethylphthalazin-2-ium-1-yl)-10-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene is sourced from PubChem (CID 158478380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).