14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

C43H44N4S+2 — CID 123845116

About 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 123845116) has the molecular formula C43H44N4S+2 and a molecular weight of 648.92 g/mol. Its IUPAC name is 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• PubChem CID: 123845116
• Molecular Formula: C43H44N4S+2
• Molecular Weight: 648.92 g/mol
• Exact Mass: 648.33
• IUPAC Name: 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• SMILES: CCC1(C)n2nc(C(C)(C)C)cc2-c2cccc[n+]2C1(CC)CCC1c2ccc3sc4ccccc4c3c2-c2ccc3ccccc3[n+]21
• InChI: InChI=1S/C43H44N4S/c1-7-42(6)43(8-2,45-26-14-13-18-33(45)35-27-38(41(3,4)5)44-47(35)42)25-24-32-29-21-23-37-40(30-16-10-12-19-36(30)48-37)39(29)34-22-20-28-15-9-11-17-31(28)46(32)34/h9-23,26-27,32H,7-8,24-25H2,1-6H3/q+2
• InChIKey: MGEDKVNHDDPKLM-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 25.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.92
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (CID 123845116) is 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is CCC1(C)n2nc(C(C)(C)C)cc2-c2cccc[n+]2C1(CC)CCC1c2ccc3sc4ccccc4c3c2-c2ccc3ccccc3[n+]21.

What is the InChIKey of 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The InChIKey is MGEDKVNHDDPKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N4S/c1-7-42(6)43(8-2,45-26-14-13-18-33(45)35-27-38(41(3,4)5)44-47(35)42)25-24-32-29-21-23-37-40(30-16-10-12-19-36(30)48-37)39(29)34-22-20-28-15-9-11-17-31(28)46(32)34/h9-23,26-27,32H,7-8,24-25H2,1-6H3/q+2.

What are the key properties of 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 648.92 g/mol, XLogP of 10.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 123845116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).