13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene

C42H37N7O+2 — CID 123153837

About 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene

13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene (PubChem CID 123153837) has the molecular formula C42H37N7O+2 and a molecular weight of 655.81 g/mol. Its IUPAC name is 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene.

Molecular Properties

• Compound Name: 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene
• PubChem CID: 123153837
• Molecular Formula: C42H37N7O+2
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.30
• IUPAC Name: 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene
• SMILES: CCC1(C)n2nc(-c3ccccc3)nc2-c2cccc[n+]2C1(CC)CC1C[n+]2c(ccc3nccnc32)-c2c1ccc1oc3ccccc3c21
• InChI: InChI=1S/C42H37N7O/c1-4-41(3)42(5-2,48-24-12-11-16-33(48)40-45-38(46-49(40)41)27-13-7-6-8-14-27)25-28-26-47-32(20-19-31-39(47)44-23-22-43-31)36-29(28)18-21-35-37(36)30-15-9-10-17-34(30)50-35/h6-24,28H,4-5,25-26H2,1-3H3/q+2
• InChIKey: JNDBEQSJDOLJGN-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 77.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene?

The IUPAC name of 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene (CID 123153837) is 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene.

What is the SMILES notation for 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene?

The canonical SMILES for 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene is CCC1(C)n2nc(-c3ccccc3)nc2-c2cccc[n+]2C1(CC)CC1C[n+]2c(ccc3nccnc32)-c2c1ccc1oc3ccccc3c21.

What is the InChIKey of 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene?

The InChIKey is JNDBEQSJDOLJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N7O/c1-4-41(3)42(5-2,48-24-12-11-16-33(48)40-45-38(46-49(40)41)27-13-7-6-8-14-27)25-28-26-47-32(20-19-31-39(47)44-23-22-43-31)36-29(28)18-21-35-37(36)30-15-9-10-17-34(30)50-35/h6-24,28H,4-5,25-26H2,1-3H3/q+2.

What are the key properties of 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene?

13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene has a molecular weight of 655.81 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(7,8-diethyl-7-methyl-4-phenyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-18-oxa-6,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,15,17(25),19,21,23-undecaene is sourced from PubChem (CID 123153837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).