2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium

C69H94N14O3S6+6 — CID 10285764

About 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium

2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium (PubChem CID 10285764) has the molecular formula C69H94N14O3S6+6 and a molecular weight of 1360.01 g/mol. Its IUPAC name is 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium
• PubChem CID: 10285764
• Molecular Formula: C69H94N14O3S6+6
• Molecular Weight: 1360.01 g/mol
• Exact Mass: 1358.59
• IUPAC Name: 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium
• SMILES: C[N+](C)(C)CCSc1cc2c(cc1SCC[N+](C)(C)C)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(Oc5ccc(C(=O)O)cc5)ccc41)c1cc(SCC[N+](C)(C)C)c(SCC[N+](C)(C)C)cc31)-c1cc(SCC[N+](C)(C)C)c(SCC[N+](C)(C)C)cc1-2
• InChI: InChI=1S/C69H92N14O3S6/c1-78(2,3)25-31-87-55-38-49-50(39-56(55)88-32-26-79(4,5)6)65-73-63(49)71-61-47-24-23-46(86-45-21-19-44(20-22-45)69(84)85)37-48(47)62(70-61)72-64-51-40-57(89-33-27-80(7,8)9)58(90-34-28-81(10,11)12)41-52(51)66(74-64)76-68-54-43-60(92-36-30-83(16,17)18)59(91-35-29-82(13,14)15)42-53(54)67(75-65)77-68/h19-24,37-43H,25-36H2,1-18H3,(H-2,70,71,72,73,74,75,76,77,84,85)/q+4/p+2
• InChIKey: MGHIXPOOWCCBOT-UHFFFAOYSA-P
• XLogP: 13.15
• TPSA: 155.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.01
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium?

The IUPAC name of 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium (CID 10285764) is 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium?

The canonical SMILES for 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium is C[N+](C)(C)CCSc1cc2c(cc1SCC[N+](C)(C)C)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(Oc5ccc(C(=O)O)cc5)ccc41)c1cc(SCC[N+](C)(C)C)c(SCC[N+](C)(C)C)cc31)-c1cc(SCC[N+](C)(C)C)c(SCC[N+](C)(C)C)cc1-2.

What is the InChIKey of 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium?

The InChIKey is MGHIXPOOWCCBOT-UHFFFAOYSA-P. The full InChI is InChI=1S/C69H92N14O3S6/c1-78(2,3)25-31-87-55-38-49-50(39-56(55)88-32-26-79(4,5)6)65-73-63(49)71-61-47-24-23-46(86-45-21-19-44(20-22-45)69(84)85)37-48(47)62(70-61)72-64-51-40-57(89-33-27-80(7,8)9)58(90-34-28-81(10,11)12)41-52(51)66(74-64)76-68-54-43-60(92-36-30-83(16,17)18)59(91-35-29-82(13,14)15)42-53(54)67(75-65)77-68/h19-24,37-43H,25-36H2,1-18H3,(H-2,70,71,72,73,74,75,76,77,84,85)/q+4/p+2.

What are the key properties of 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium?

2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium has a molecular weight of 1360.01 g/mol, XLogP of 13.15, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[15-(4-carboxyphenoxy)-7,24,25,33,34-pentakis[2-(trimethylazaniumyl)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfanyl]ethyl-trimethylazanium is sourced from PubChem (CID 10285764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).