zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc

C47H42N10O24S5Zn2 — CID 160757210

About zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc

zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc (PubChem CID 160757210) has the molecular formula C47H42N10O24S5Zn2 and a molecular weight of 1422.01 g/mol. Its IUPAC name is zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc.

Molecular Properties

• Compound Name: zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc
• PubChem CID: 160757210
• Molecular Formula: C47H42N10O24S5Zn2
• Molecular Weight: 1422.01 g/mol
• Exact Mass: 1417.96
• IUPAC Name: zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc
• SMILES: C.C.CC(=O)O.CC(=O)O.NC(N)=O.O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(SOOO)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)O)cc21.[Zn+2].[Zn]
• InChI: InChI=1S/C32H16N8O12S4.C8H6O7S.2C2H4O2.CH4N2O.2CH4.2Zn/c41-51-52-53-13-1-5-17-21(9-13)29-33-25(17)35-30-23-11-15(55(45,46)47)3-7-19(23)27(37-30)39-32-24-12-16(56(48,49)50)4-8-20(24)28(40-32)38-31-22-10-14(54(42,43)44)2-6-18(22)26(34-29)36-31;9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;2*1-2(3)4;2-1(3)4;;;;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50);1-3H,(H,9,10)(H,11,12)(H,13,14,15);2*1H3,(H,3,4);(H4,2,3,4);2*1H4;;/q-2;;;;;;;;+2
• InChIKey: DYESXHMHOHTKPB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 580.02 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1422.01
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc?

The IUPAC name of zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc (CID 160757210) is zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc.

What is the SMILES notation for zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc?

The canonical SMILES for zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc is C.C.CC(=O)O.CC(=O)O.NC(N)=O.O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O.O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(SOOO)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)O)cc21.[Zn+2].[Zn].

What is the InChIKey of zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc?

The InChIKey is DYESXHMHOHTKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8O12S4.C8H6O7S.2C2H4O2.CH4N2O.2CH4.2Zn/c41-51-52-53-13-1-5-17-21(9-13)29-33-25(17)35-30-23-11-15(55(45,46)47)3-7-19(23)27(37-30)39-32-24-12-16(56(48,49)50)4-8-20(24)28(40-32)38-31-22-10-14(54(42,43)44)2-6-18(22)26(34-29)36-31;9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;2*1-2(3)4;2-1(3)4;;;;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50);1-3H,(H,9,10)(H,11,12)(H,13,14,15);2*1H3,(H,3,4);(H4,2,3,4);2*1H4;;/q-2;;;;;;;;+2.

What are the key properties of zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc?

zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc has a molecular weight of 1422.01 g/mol, XLogP of 5.10, 9 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;acetic acid;methane;4-sulfophthalic acid;33-(trioxidanylsulfanyl)-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(36),32,34-nonadecaene-6,15,24-trisulfonic acid;urea;zinc is sourced from PubChem (CID 160757210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).