8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C29H23N2O+ — CID 159211467

About 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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 159211467) has the molecular formula C29H23N2O+ and a molecular weight of 415.52 g/mol. Its IUPAC name is 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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: 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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: 159211467
• Molecular Formula: C29H23N2O+
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.18
• IUPAC Name: 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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: Cc1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)cc[n+]3C)c(C)c3ccccc3c12
• InChI: InChI=1S/C29H23N2O/c1-18-13-14-24-27-23-12-8-7-11-22(23)19(2)26(28(27)32-29(24)30-18)25-17-21(15-16-31(25)3)20-9-5-4-6-10-20/h4-17H,1-3H3/q+1
• InChIKey: IPBNDLDBRDJDTG-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	6.91
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 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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 159211467) is 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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 Cc1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)cc[n+]3C)c(C)c3ccccc3c12.

What is the InChIKey of 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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 IPBNDLDBRDJDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2O/c1-18-13-14-24-27-23-12-8-7-11-22(23)19(2)26(28(27)32-29(24)30-18)25-17-21(15-16-31(25)3)20-9-5-4-6-10-20/h4-17H,1-3H3/q+1.

What are the key properties of 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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 415.52 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-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 159211467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).