13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene

C39H37N5S+2 — CID 123227893

About 13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene

13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene (PubChem CID 123227893) has the molecular formula C39H37N5S+2 and a molecular weight of 607.83 g/mol. Its IUPAC name is 13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene.

Molecular Properties

• Compound Name: 13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
• PubChem CID: 123227893
• Molecular Formula: C39H37N5S+2
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.28
• IUPAC Name: 13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
• SMILES: CCC1(C)n2nc(C)nc2-c2cccc[n+]2C1(CC)CC1C[n+]2c(ccc3ccccc32)-c2cc3c(cc21)sc1ccccc13
• InChI: InChI=1S/C39H37N5S/c1-5-38(4)39(6-2,43-20-12-11-16-34(43)37-40-25(3)41-44(37)38)23-27-24-42-32-15-9-7-13-26(32)18-19-33(42)30-21-31-28-14-8-10-17-35(28)45-36(31)22-29(27)30/h7-22,27H,5-6,23-24H2,1-4H3/q+2
• InChIKey: NAUQIAWIGZFWTA-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 38.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.83
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

The IUPAC name of 13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene (CID 123227893) is 13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene.

What is the SMILES notation for 13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

The canonical SMILES for 13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene is CCC1(C)n2nc(C)nc2-c2cccc[n+]2C1(CC)CC1C[n+]2c(ccc3ccccc32)-c2cc3c(cc21)sc1ccccc13.

What is the InChIKey of 13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

The InChIKey is NAUQIAWIGZFWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5S/c1-5-38(4)39(6-2,43-20-12-11-16-34(43)37-40-25(3)41-44(37)38)23-27-24-42-32-15-9-7-13-26(32)18-19-33(42)30-21-31-28-14-8-10-17-35(28)45-36(31)22-29(27)30/h7-22,27H,5-6,23-24H2,1-4H3/q+2.

What are the key properties of 13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene has a molecular weight of 607.83 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene is sourced from PubChem (CID 123227893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).