14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

C43H43N5S+2 — CID 123760613

About 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (PubChem CID 123760613) has the molecular formula C43H43N5S+2 and a molecular weight of 661.92 g/mol. Its IUPAC name is 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
• PubChem CID: 123760613
• Molecular Formula: C43H43N5S+2
• Molecular Weight: 661.92 g/mol
• Exact Mass: 661.32
• IUPAC Name: 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
• SMILES: CCC1(CC)C=C(C2c3ccc4sc5ccccc5c4c3-c3cnc4cccnc4[n+]32)[n+]2ccccc2C2=CC(C(C)(C)C)=NC(C2)C1C
• InChI: InChI=1S/C43H43N5S/c1-7-43(8-2)24-33(47-21-12-11-16-32(47)27-22-31(26(43)3)46-37(23-27)42(4,5)6)40-29-18-19-36-39(28-14-9-10-17-35(28)49-36)38(29)34-25-45-30-15-13-20-44-41(30)48(34)40/h9-21,23-26,31,40H,7-8,22H2,1-6H3/q+2
• InChIKey: ARVLNKJZUZTBDM-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 45.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.92
LogP ≤ 5	9.78
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 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

The IUPAC name of 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (CID 123760613) is 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.

What is the SMILES notation for 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

The canonical SMILES for 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is CCC1(CC)C=C(C2c3ccc4sc5ccccc5c4c3-c3cnc4cccnc4[n+]32)[n+]2ccccc2C2=CC(C(C)(C)C)=NC(C2)C1C.

What is the InChIKey of 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

The InChIKey is ARVLNKJZUZTBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N5S/c1-7-43(8-2)24-33(47-21-12-11-16-32(47)27-22-31(26(43)3)46-37(23-27)42(4,5)6)40-29-18-19-36-39(28-14-9-10-17-35(28)49-36)38(29)34-25-45-30-15-13-20-44-41(30)48(34)40/h9-21,23-26,31,40H,7-8,22H2,1-6H3/q+2.

What are the key properties of 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene has a molecular weight of 661.92 g/mol, XLogP of 9.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is sourced from PubChem (CID 123760613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).