copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide

C81H110CuN10O8S2 — CID 158938706

About copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide

copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide (PubChem CID 158938706) has the molecular formula C81H110CuN10O8S2 and a molecular weight of 1479.51 g/mol. Its IUPAC name is copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide.

Molecular Properties

• Compound Name: copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide
• PubChem CID: 158938706
• Molecular Formula: C81H110CuN10O8S2
• Molecular Weight: 1479.51 g/mol
• Exact Mass: 1477.72
• IUPAC Name: copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide
• SMILES: CCCCC(CC)COCCCCS(=O)(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccc(CNCCCOCC(CC)CCCC)cc1-6)c1ccccc51)-c1ccc(CNCCCOCC(CC)CCCC)cc1-4.Cc1c(C(C)C)cccc1C(C)C.O=S(=O)=O.[Cu+2]
• InChI: InChI=1S/C68H90N10O5S.C13H20.Cu.O3S/c1-7-13-22-47(10-4)44-81-35-18-19-38-84(79,80)52-29-32-57-60(41-52)68-77-64-56-31-28-51(43-70-34-21-37-83-46-49(12-6)24-15-9-3)40-59(56)66(75-64)73-62-54-26-17-16-25-53(54)61(71-62)72-63-55-30-27-50(39-58(55)67(74-63)76-65(57)78-68)42-69-33-20-36-82-45-48(11-5)23-14-8-2;1-9(2)12-7-6-8-13(10(3)4)11(12)5;;1-4(2)3/h16-17,25-32,39-41,47-49,69-70H,7-15,18-24,33-38,42-46H2,1-6H3;6-10H,1-5H3;;/q-2;;+2
• InChIKey: JJZABCNIYURZPN-UHFFFAOYSA-N
• XLogP: 17.57
• TPSA: 242.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.51
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide?

The IUPAC name of copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide (CID 158938706) is copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide.

What is the SMILES notation for copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide?

The canonical SMILES for copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide is CCCCC(CC)COCCCCS(=O)(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccc(CNCCCOCC(CC)CCCC)cc1-6)c1ccccc51)-c1ccc(CNCCCOCC(CC)CCCC)cc1-4.Cc1c(C(C)C)cccc1C(C)C.O=S(=O)=O.[Cu+2].

What is the InChIKey of copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide?

The InChIKey is JJZABCNIYURZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H90N10O5S.C13H20.Cu.O3S/c1-7-13-22-47(10-4)44-81-35-18-19-38-84(79,80)52-29-32-57-60(41-52)68-77-64-56-31-28-51(43-70-34-21-37-83-46-49(12-6)24-15-9-3)40-59(56)66(75-64)73-62-54-26-17-16-25-53(54)61(71-62)72-63-55-30-27-50(39-58(55)67(74-63)76-65(57)78-68)42-69-33-20-36-82-45-48(11-5)23-14-8-2;1-9(2)12-7-6-8-13(10(3)4)11(12)5;;1-4(2)3/h16-17,25-32,39-41,47-49,69-70H,7-15,18-24,33-38,42-46H2,1-6H3;6-10H,1-5H3;;/q-2;;+2;.

What are the key properties of copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide?

copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide has a molecular weight of 1479.51 g/mol, XLogP of 17.57, 38 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for copper;3-(2-ethylhexoxy)-N-[[15-[4-(2-ethylhexoxy)butylsulfonyl]-24-[[3-(2-ethylhexoxy)propylamino]methyl]-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-6-yl]methyl]propan-1-amine;2-methyl-1,3-di(propan-2-yl)benzene;sulfur trioxide is sourced from PubChem (CID 158938706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).