7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene

C25H17N2O+ — CID 170235821

About 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene

7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene (PubChem CID 170235821) has the molecular formula C25H17N2O+ and a molecular weight of 361.42 g/mol. Its IUPAC name is 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene.

Molecular Properties

• Compound Name: 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene
• PubChem CID: 170235821
• Molecular Formula: C25H17N2O+
• Molecular Weight: 361.42 g/mol
• Exact Mass: 361.13
• IUPAC Name: 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene
• SMILES: Cc1c2occc2c2ccc3c4ccccc4n4c5ccc[n+](C)c5c1c2c34
• InChI: InChI=1S/C25H17N2O/c1-14-21-22-16(18-11-13-28-25(14)18)9-10-17-15-6-3-4-7-19(15)27(23(17)22)20-8-5-12-26(2)24(20)21/h3-13H,1-2H3/q+1
• InChIKey: FDRRBXJCFWTUSG-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 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene?

The IUPAC name of 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene (CID 170235821) is 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene.

What is the SMILES notation for 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene?

The canonical SMILES for 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene is Cc1c2occc2c2ccc3c4ccccc4n4c5ccc[n+](C)c5c1c2c34.

What is the InChIKey of 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene?

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

What are the key properties of 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene?

7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),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 7,10-dimethyl-5-oxa-15-aza-10-azoniaheptacyclo[13.9.2.02,6.08,25.09,14.016,21.022,26]hexacosa-1(25),2(6),3,7,9(14),10,12,16,18,20,22(26),23-dodecaene is sourced from PubChem (CID 170235821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).