dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium)

C162H174Cu2N22O17S9+2 — CID 157497330

About dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium)

dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium) (PubChem CID 157497330) has the molecular formula C162H174Cu2N22O17S9+2 and a molecular weight of 3117.01 g/mol. Its IUPAC name is dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium).

Molecular Properties

• Compound Name: dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium)
• PubChem CID: 157497330
• Molecular Formula: C162H174Cu2N22O17S9+2
• Molecular Weight: 3117.01 g/mol
• Exact Mass: 3112.95
• IUPAC Name: dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium)
• SMILES: CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccc(C(=O)N(CCOCC)CCOCC)cc6)c52)-c2cncc(Sc5ccc(C=O)cc5)c2-4)c2cccc(Sc4ccc(C=O)cc4)c32)cc1.CCOCC[NH+](CCOCC)CCOCC.CCOCC[NH+](CCOCC)CCOCC.CCSCCOc1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cccc(Sc4ccc(OCCSCC)cc4)c32)cc1.[Cu+2].[Cu+2]
• InChI: InChI=1S/C75H65N11O8S4.C63H53N9O3S5.2C12H27NO3.2Cu/c1-5-91-38-34-85(35-39-92-6-2)74(89)48-22-30-52(31-23-48)96-59-16-10-12-54-63(59)71-78-66(54)77-70-62-55(13-9-15-58(62)95-50-26-18-46(44-87)19-27-50)68(80-70)82-73-65-57(42-76-43-61(65)98-51-28-20-47(45-88)21-29-51)69(84-73)83-72-64-56(67(79-71)81-72)14-11-17-60(64)97-53-32-24-49(25-33-53)75(90)86(36-40-93-7-3)37-41-94-8-4;1-5-72(6-2)63(73)38-22-28-41(29-23-38)78-49-19-11-16-46-52(49)61-67-57(46)65-55-44-14-9-10-15-45(44)56(64-55)66-60-53-47(17-12-20-50(53)79-42-30-24-39(25-31-42)74-34-36-76-7-3)58(68-60)70-62-54-48(59(69-61)71-62)18-13-21-51(54)80-43-32-26-40(27-33-43)75-35-37-77-8-4;2*1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3;;/h9-33,42-45H,5-8,34-41H2,1-4H3;9-33H,5-8,34-37H2,1-4H3;2*4-12H2,1-3H3;;/q2*-2;;;2*+2/p+2
• InChIKey: BXZJKKOEELWVCO-UHFFFAOYSA-P
• XLogP: 30.07
• TPSA: 438.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 71
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3117.01
LogP ≤ 5	30.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium)?

The IUPAC name of dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium) (CID 157497330) is dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium).

What is the SMILES notation for dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium)?

The canonical SMILES for dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium) is CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cccc(Sc6ccc(C(=O)N(CCOCC)CCOCC)cc6)c52)-c2cncc(Sc5ccc(C=O)cc5)c2-4)c2cccc(Sc4ccc(C=O)cc4)c32)cc1.CCOCC[NH+](CCOCC)CCOCC.CCOCC[NH+](CCOCC)CCOCC.CCSCCOc1ccc(Sc2cccc3c2-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cccc(Sc4ccc(OCCSCC)cc4)c32)cc1.[Cu+2].[Cu+2].

What is the InChIKey of dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium)?

The InChIKey is BXZJKKOEELWVCO-UHFFFAOYSA-P. The full InChI is InChI=1S/C75H65N11O8S4.C63H53N9O3S5.2C12H27NO3.2Cu/c1-5-91-38-34-85(35-39-92-6-2)74(89)48-22-30-52(31-23-48)96-59-16-10-12-54-63(59)71-78-66(54)77-70-62-55(13-9-15-58(62)95-50-26-18-46(44-87)19-27-50)68(80-70)82-73-65-57(42-76-43-61(65)98-51-28-20-47(45-88)21-29-51)69(84-73)83-72-64-56(67(79-71)81-72)14-11-17-60(64)97-53-32-24-49(25-33-53)75(90)86(36-40-93-7-3)37-41-94-8-4;1-5-72(6-2)63(73)38-22-28-41(29-23-38)78-49-19-11-16-46-52(49)61-67-57(46)65-55-44-14-9-10-15-45(44)56(64-55)66-60-53-47(17-12-20-50(53)79-42-30-24-39(25-31-42)74-34-36-76-7-3)58(68-60)70-62-54-48(59(69-61)71-62)18-13-21-51(54)80-43-32-26-40(27-33-43)75-35-37-77-8-4;2*1-4-14-10-7-13(8-11-15-5-2)9-12-16-6-3;;/h9-33,42-45H,5-8,34-41H2,1-4H3;9-33H,5-8,34-37H2,1-4H3;2*4-12H2,1-3H3;;/q2*-2;;;2*+2/p+2.

What are the key properties of dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium)?

dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium) has a molecular weight of 3117.01 g/mol, XLogP of 30.07, 71 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[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(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide;4-[[23,32-bis[[4-(2-ethylsulfanylethoxy)phenyl]sulfanyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-diethylbenzamide;bis(tris(2-ethoxyethyl)azanium) is sourced from PubChem (CID 157497330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).