zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide

C114H128I8N18O16Zn — CID 22835925

About zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide

zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide (PubChem CID 22835925) has the molecular formula C114H128I8N18O16Zn and a molecular weight of 3087.01 g/mol. Its IUPAC name is zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide.

Molecular Properties

• Compound Name: zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide
• PubChem CID: 22835925
• Molecular Formula: C114H128I8N18O16Zn
• Molecular Weight: 3087.01 g/mol
• Exact Mass: 3084.14
• IUPAC Name: zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide
• SMILES: C[N+](C)(C)c1cccc(Oc2cc3c(cc2Oc2cccc([N+](C)(C)C)c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cc(Oc6cccc([N+](C)(C)C)c6)c(Oc6cccc([N+](C)(C)C)c6)cc52)-c2cc(Oc5cccc([N+](C)(C)C)c5)c(Oc5cccc([N+](C)(C)C)c5)cc2-4)c2cc(Oc4cccc([N+](C)(C)C)c4)c(Oc4cccc([N+](C)(C)C)c4)cc32)c1.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[Zn+2]
• InChI: InChI=1S/C104H112N16O8.C10H16N2O8.8HI.Zn/c1-113(2,3)65-33-25-41-73(49-65)121-89-57-81-82(58-90(89)122-74-42-26-34-66(50-74)114(4,5)6)98-105-97(81)109-99-83-59-91(123-75-43-27-35-67(51-75)115(7,8)9)92(124-76-44-28-36-68(52-76)116(10,11)12)60-84(83)101(106-99)111-103-87-63-95(127-79-47-31-39-71(55-79)119(19,20)21)96(128-80-48-32-40-72(56-80)120(22,23)24)64-88(87)104(108-103)112-102-86-62-94(126-78-46-30-38-70(54-78)118(16,17)18)93(61-85(86)100(107-102)110-98)125-77-45-29-37-69(53-77)117(13,14)15;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;;;;/h25-64H,1-24H3;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);8*1H;/q+6;;;;;;;;;;+2/p-8
• InChIKey: UQMGFVNDCKDIBF-UHFFFAOYSA-F
• XLogP: -4.00
• TPSA: 335.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3087.01
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide?

The IUPAC name of zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide (CID 22835925) is zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide.

What is the SMILES notation for zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide?

The canonical SMILES for zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide is C[N+](C)(C)c1cccc(Oc2cc3c(cc2Oc2cccc([N+](C)(C)C)c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cc(Oc6cccc([N+](C)(C)C)c6)c(Oc6cccc([N+](C)(C)C)c6)cc52)-c2cc(Oc5cccc([N+](C)(C)C)c5)c(Oc5cccc([N+](C)(C)C)c5)cc2-4)c2cc(Oc4cccc([N+](C)(C)C)c4)c(Oc4cccc([N+](C)(C)C)c4)cc32)c1.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[Zn+2].

What is the InChIKey of zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide?

The InChIKey is UQMGFVNDCKDIBF-UHFFFAOYSA-F. The full InChI is InChI=1S/C104H112N16O8.C10H16N2O8.8HI.Zn/c1-113(2,3)65-33-25-41-73(49-65)121-89-57-81-82(58-90(89)122-74-42-26-34-66(50-74)114(4,5)6)98-105-97(81)109-99-83-59-91(123-75-43-27-35-67(51-75)115(7,8)9)92(124-76-44-28-36-68(52-76)116(10,11)12)60-84(83)101(106-99)111-103-87-63-95(127-79-47-31-39-71(55-79)119(19,20)21)96(128-80-48-32-40-72(56-80)120(22,23)24)64-88(87)104(108-103)112-102-86-62-94(126-78-46-30-38-70(54-78)118(16,17)18)93(61-85(86)100(107-102)110-98)125-77-45-29-37-69(53-77)117(13,14)15;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;;;;/h25-64H,1-24H3;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);8*1H;/q+6;;;;;;;;;;+2/p-8.

What are the key properties of zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide?

zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide has a molecular weight of 3087.01 g/mol, XLogP of -4.00, 35 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;[3-[[7,15,16,24,25,33,34-heptakis[3-(trimethylazaniumyl)phenoxy]-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-nonadecaen-6-yl]oxy]phenyl]-trimethylazanium;octaiodide is sourced from PubChem (CID 22835925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).