12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene

C25H17N2O+ — CID 170685359

About 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene

12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene (PubChem CID 170685359) has the molecular formula C25H17N2O+ and a molecular weight of 361.42 g/mol. Its IUPAC name is 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene.

Molecular Properties

• Compound Name: 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene
• PubChem CID: 170685359
• Molecular Formula: C25H17N2O+
• Molecular Weight: 361.42 g/mol
• Exact Mass: 361.13
• IUPAC Name: 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene
• SMILES: Cc1ccc2c3ccccc3n3c2c1c1c2c(cc[n+]1C)cc1ccoc1c23
• InChI: InChI=1S/C25H17N2O/c1-14-7-8-18-17-5-3-4-6-19(17)27-22(18)20(14)23-21-15(9-11-26(23)2)13-16-10-12-28-25(16)24(21)27/h3-13H,1-2H3/q+1
• InChIKey: NOIXIJMBYMIDEK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 21.43 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.42
LogP ≤ 5	5.87
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 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene?

The IUPAC name of 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene (CID 170685359) is 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene.

What is the SMILES notation for 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene?

The canonical SMILES for 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene is Cc1ccc2c3ccccc3n3c2c1c1c2c(cc[n+]1C)cc1ccoc1c23.

What is the InChIKey of 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene?

The InChIKey is NOIXIJMBYMIDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N2O/c1-14-7-8-18-17-5-3-4-6-19(17)27-22(18)20(14)23-21-15(9-11-26(23)2)13-16-10-12-28-25(16)24(21)27/h3-13H,1-2H3/q+1.

What are the key properties of 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene?

12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene has a molecular weight of 361.42 g/mol, XLogP of 5.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,15-dimethyl-4-oxa-1-aza-12-azoniaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),5,8,10,12,14,16,18(25),19,21,23-dodecaene is sourced from PubChem (CID 170685359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).