12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

C38H38N6O+2 — CID 123494638

About 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (PubChem CID 123494638) has the molecular formula C38H38N6O+2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
• PubChem CID: 123494638
• Molecular Formula: C38H38N6O+2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.31
• IUPAC Name: 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
• SMILES: CCC1(C)N2NC(C)C=C2c2cccc[n+]2C1(CC)CCC1c2cc3c(cc2-c2ccc4nccnc4[n+]21)oc1ccccc13
• InChI: InChI=1S/C38H38N6O/c1-5-37(4)38(6-2,42-20-10-9-12-32(42)33-21-24(3)41-44(33)37)17-16-31-26-22-28-25-11-7-8-13-34(25)45-35(28)23-27(26)30-15-14-29-36(43(30)31)40-19-18-39-29/h7-15,18-24,31,41H,5-6,16-17H2,1-4H3/q+2
• InChIKey: YCWWBMGCMMLYPU-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 61.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?

The IUPAC name of 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (CID 123494638) is 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.

What is the SMILES notation for 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?

The canonical SMILES for 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is CCC1(C)N2NC(C)C=C2c2cccc[n+]2C1(CC)CCC1c2cc3c(cc2-c2ccc4nccnc4[n+]21)oc1ccccc13.

What is the InChIKey of 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?

The InChIKey is YCWWBMGCMMLYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O/c1-5-37(4)38(6-2,42-20-10-9-12-32(42)33-21-24(3)41-44(33)37)17-16-31-26-22-28-25-11-7-8-13-34(25)45-35(28)23-27(26)30-15-14-29-36(43(30)31)40-19-18-39-29/h7-15,18-24,31,41H,5-6,16-17H2,1-4H3/q+2.

What are the key properties of 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?

12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene has a molecular weight of 594.76 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraen-8-yl)ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is sourced from PubChem (CID 123494638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).