zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide

C76H112I4N12S4Zn — CID 56931578

About zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide

zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide (PubChem CID 56931578) has the molecular formula C76H112I4N12S4Zn and a molecular weight of 1895.09 g/mol. Its IUPAC name is zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide.

Molecular Properties

• Compound Name: zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide
• PubChem CID: 56931578
• Molecular Formula: C76H112I4N12S4Zn
• Molecular Weight: 1895.09 g/mol
• Exact Mass: 1892.35
• IUPAC Name: zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide
• SMILES: CCCC[N+](C)(CCCC)CCSc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(SCC[N+](C)(CCCC)CCCC)cc41)-c1ccc(SCC[N+](C)(CCCC)CCCC)cc1-3)c1ccc(SCC[N+](C)(CCCC)CCCC)cc21.[I-].[I-].[I-].[I-].[Zn+2]
• InChI: InChI=1S/C76H112N12S4.4HI.Zn/c1-13-21-37-85(9,38-22-14-2)45-49-89-57-29-33-61-65(53-57)73-77-69(61)82-74-67-55-59(91-51-47-87(11,41-25-17-5)42-26-18-6)31-35-63(67)71(79-74)84-76-68-56-60(92-52-48-88(12,43-27-19-7)44-28-20-8)32-36-64(68)72(80-76)83-75-66-54-58(30-34-62(66)70(78-75)81-73)90-50-46-86(10,39-23-15-3)40-24-16-4;;;;;/h29-36,53-56H,13-28,37-52H2,1-12H3;4*1H;/q+2;;;;;+2/p-4
• InChIKey: PGORGDZUBXGERR-UHFFFAOYSA-J
• XLogP: 6.70
• TPSA: 105.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1895.09
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide?

The IUPAC name of zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide (CID 56931578) is zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide.

What is the SMILES notation for zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide?

The canonical SMILES for zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide is CCCC[N+](C)(CCCC)CCSc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(SCC[N+](C)(CCCC)CCCC)cc41)-c1ccc(SCC[N+](C)(CCCC)CCCC)cc1-3)c1ccc(SCC[N+](C)(CCCC)CCCC)cc21.[I-].[I-].[I-].[I-].[Zn+2].

What is the InChIKey of zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide?

The InChIKey is PGORGDZUBXGERR-UHFFFAOYSA-J. The full InChI is InChI=1S/C76H112N12S4.4HI.Zn/c1-13-21-37-85(9,38-22-14-2)45-49-89-57-29-33-61-65(53-57)73-77-69(61)82-74-67-55-59(91-51-47-87(11,41-25-17-5)42-26-18-6)31-35-63(67)71(79-74)84-76-68-56-60(92-52-48-88(12,43-27-19-7)44-28-20-8)32-36-64(68)72(80-76)83-75-66-54-58(30-34-62(66)70(78-75)81-73)90-50-46-86(10,39-23-15-3)40-24-16-4;;;;;/h29-36,53-56H,13-28,37-52H2,1-12H3;4*1H;/q+2;;;;;+2/p-4.

What are the key properties of zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide?

zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide has a molecular weight of 1895.09 g/mol, XLogP of 6.70, 40 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;dibutyl-methyl-[2-[[15,24,33-tris[2-[dibutyl(methyl)azaniumyl]ethylsulfanyl]-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfanyl]ethyl]azanium;tetraiodide is sourced from PubChem (CID 56931578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).