8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C26H19N2O+ — CID 140827523

About 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 140827523) has the molecular formula C26H19N2O+ and a molecular weight of 375.45 g/mol. Its IUPAC name is 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

• Compound Name: 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• PubChem CID: 140827523
• Molecular Formula: C26H19N2O+
• Molecular Weight: 375.45 g/mol
• Exact Mass: 375.15
• IUPAC Name: 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• SMILES: Cc1c(-c2cc3ccccc3c[n+]2C)c2oc3ncccc3c2c2ccccc12
• InChI: InChI=1S/C26H19N2O/c1-16-19-10-5-6-11-20(19)24-21-12-7-13-27-26(21)29-25(24)23(16)22-14-17-8-3-4-9-18(17)15-28(22)2/h3-15H,1-2H3/q+1
• InChIKey: MJQIPYFUSITXEP-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.45
LogP ≤ 5	6.09
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 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The IUPAC name of 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 140827523) is 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

What is the SMILES notation for 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The canonical SMILES for 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is Cc1c(-c2cc3ccccc3c[n+]2C)c2oc3ncccc3c2c2ccccc12.

What is the InChIKey of 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The InChIKey is MJQIPYFUSITXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O/c1-16-19-10-5-6-11-20(19)24-21-12-7-13-27-26(21)29-25(24)23(16)22-14-17-8-3-4-9-18(17)15-28(22)2/h3-15H,1-2H3/q+1.

What are the key properties of 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 375.45 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 140827523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).