dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)

C140H196Cu2N20O40S12 — CID 159562433

About dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)

dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide) (PubChem CID 159562433) has the molecular formula C140H196Cu2N20O40S12 and a molecular weight of 3311.10 g/mol. Its IUPAC name is dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide).

Molecular Properties

• Compound Name: dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)
• PubChem CID: 159562433
• Molecular Formula: C140H196Cu2N20O40S12
• Molecular Weight: 3311.10 g/mol
• Exact Mass: 3306.92
• IUPAC Name: dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)
• SMILES: C=C(CCOOSC)OOC(C)COC.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.COCC(C)OC(=O)CCCS(C)(=O)=O.COCC(C)OC(=O)CCCS(C)(=O)=O.COCC(C)OC(=O)CCCS(C)(=O)=O.CSOOCCCSOONCCCOC(C)C.[Cu+2].[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/2C32H16N8.4C10H23NO5S2.4C9H18O5S.2Cu/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3*1-10(2)16-7-4-6-11-18(14,15)9-5-8-17(3,12)13;1-10(2)12-7-4-6-11-14-16-18-9-5-8-13-15-17-3;1-8(5-6-11-14-15-4)12-13-9(2)7-10-3;3*1-8(7-13-2)14-9(10)5-4-6-15(3,11)12;;/h2*1-16H;4*10-11H,4-9H2,1-3H3;9H,1,5-7H2,2-4H3;3*8H,4-7H2,1-3H3;;/q2*-2;;;;;;;;;2*+2
• InChIKey: MGUFDEOMHQGAFE-UHFFFAOYSA-N
• XLogP: 18.50
• TPSA: 793.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 56
• Rotatable Bonds: 75
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3311.10
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)?

The IUPAC name of dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide) (CID 159562433) is dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide).

What is the SMILES notation for dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)?

The canonical SMILES for dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide) is C=C(CCOOSC)OOC(C)COC.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.CC(C)OCCCNS(=O)(=O)CCCS(C)(=O)=O.COCC(C)OC(=O)CCCS(C)(=O)=O.COCC(C)OC(=O)CCCS(C)(=O)=O.COCC(C)OC(=O)CCCS(C)(=O)=O.CSOOCCCSOONCCCOC(C)C.[Cu+2].[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)?

The InChIKey is MGUFDEOMHQGAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H16N8.4C10H23NO5S2.4C9H18O5S.2Cu/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3*1-10(2)16-7-4-6-11-18(14,15)9-5-8-17(3,12)13;1-10(2)12-7-4-6-11-14-16-18-9-5-8-13-15-17-3;1-8(5-6-11-14-15-4)12-13-9(2)7-10-3;3*1-8(7-13-2)14-9(10)5-4-6-15(3,11)12;;/h2*1-16H;4*10-11H,4-9H2,1-3H3;9H,1,5-7H2,2-4H3;3*8H,4-7H2,1-3H3;;/q2*-2;;;;;;;;;2*+2.

What are the key properties of dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide)?

dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide) has a molecular weight of 3311.10 g/mol, XLogP of 18.50, 75 rotatable bonds, 4 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);tris(1-methoxypropan-2-yl 4-methylsulfonylbutanoate);2-(1-methoxypropan-2-ylperoxy)-4-methylsulfanylperoxybut-1-ene;N-(3-methylsulfanylperoxypropylsulfanylperoxy)-3-propan-2-yloxypropan-1-amine;tris(3-methylsulfonyl-N-(3-propan-2-yloxypropyl)propane-1-sulfonamide) is sourced from PubChem (CID 159562433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).