12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene

C24H16N3O+ — CID 170684796

About 12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene

12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene (PubChem CID 170684796) has the molecular formula C24H16N3O+ and a molecular weight of 362.41 g/mol. Its IUPAC name is 12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene.

Molecular Properties

• Compound Name: 12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene
• PubChem CID: 170684796
• Molecular Formula: C24H16N3O+
• Molecular Weight: 362.41 g/mol
• Exact Mass: 362.13
• IUPAC Name: 12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene
• SMILES: Cc1ccc2c3ccccc3n3c4cc5ccoc5c5nc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C24H16N3O/c1-13-7-8-16-15-5-3-4-6-17(15)27-18-11-14-9-10-28-24(14)21-20(18)23(19(13)22(16)27)26(2)12-25-21/h3-12H,1-2H3/q+1
• InChIKey: SDTWIFWIHKBALZ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 34.32 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.41
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene?

The IUPAC name of 12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene (CID 170684796) is 12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene.

What is the SMILES notation for 12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene?

The canonical SMILES for 12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene is Cc1ccc2c3ccccc3n3c4cc5ccoc5c5nc[n+](C)c(c1c23)c54.

What is the InChIKey of 12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene?

The InChIKey is SDTWIFWIHKBALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N3O/c1-13-7-8-16-15-5-3-4-6-17(15)27-18-11-14-9-10-28-24(14)21-20(18)23(19(13)22(16)27)26(2)12-25-21/h3-12H,1-2H3/q+1.

What are the key properties of 12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene?

12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene has a molecular weight of 362.41 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,15-dimethyl-20-oxa-2,17-diaza-15-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(25),3,5,7,9(26),10,12,14,16,18,21,23-dodecaene is sourced from PubChem (CID 170684796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).