disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc

C32H16N10Na2O10S4Zn-2 — CID 22979273

IUPACdisodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc
SMILESNOOSc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccc(SOO[O-])cc1-6)c1cc(S(=O)(=O)[O-])ccc51)-c1cc(S(N)(=O)=O)ccc1-4.[Na+].[Na+].[Zn]
InChIInChI=1S/C32H18N10O10S4.2Na.Zn/c33-49-51-53-13-1-5-17-21(9-13)29-36-25(17)35-27-19-7-3-15(55(34,44)45)11-23(19)31(39-27)40-28-20-8-4-16(56(46,47)48)12-24(20)32(41-28)42-30-22-10-14(54-52-50-43)2-6-18(22)26(37-29)38-30;;;/h1-12H,33H2,(H4-2,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48);;;/q-2;2*+1;/p-2
InChIKeyMMSGNRDCDHTULL-UHFFFAOYSA-L
MW940.18 g/mol
LogP-3.26
Rot. Bonds8

About disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc

disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc (PubChem CID 22979273) has the molecular formula C32H16N10Na2O10S4Zn-2 and a molecular weight of 940.18 g/mol. Its IUPAC name is disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc.

Molecular Properties

Compound Namedisodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc
PubChem CID22979273
Molecular FormulaC32H16N10Na2O10S4Zn-2
Molecular Weight940.18 g/mol
Exact Mass937.90
IUPAC Namedisodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc
SMILESNOOSc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccc(SOO[O-])cc1-6)c1cc(S(=O)(=O)[O-])ccc51)-c1cc(S(N)(=O)=O)ccc1-4.[Na+].[Na+].[Zn]
InChIInChI=1S/C32H18N10O10S4.2Na.Zn/c33-49-51-53-13-1-5-17-21(9-13)29-36-25(17)35-27-19-7-3-15(55(34,44)45)11-23(19)31(39-27)40-28-20-8-4-16(56(46,47)48)12-24(20)32(41-28)42-30-22-10-14(54-52-50-43)2-6-18(22)26(37-29)38-30;;;/h1-12H,33H2,(H4-2,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48);;;/q-2;2*+1;/p-2
InChIKeyMMSGNRDCDHTULL-UHFFFAOYSA-L
XLogP-3.26
TPSA308.90 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.18
LogP ≤ 5-3.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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'}

Analyze disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc with MolForge

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Related Compounds

Heliogen blue sbl
CID 73759880
Tetrahydrogen [29H,31H-phthalocyanine-2,9,16,23-tetrasulphonato(6-)-N29,N30,N31,N32]cobaltate(4-)
CID 159733
Solsperse 5000
CID 90659658
Direct blue 86
CID 53488190
CID 76045758
CID 76045758
CID 171666230
CID 171666230
Cuprate(4-), ((3,3',3'',3'''-((29H,31H-phthalocyanine-1,8,15,22-tetrayl-kappaN29,kappaN30,kappaN31,kappaN32)tetrakis(sulfonyl))tetrakis(1-propanesulfonato))(6-))-, sodium (1:4), (SP-4-1)-
CID 134693681
ZN(II) Phthalocyanine tetrasulfonic acid
CID 6517763
Zinc(II) phthalocyanine trisulfonic acid
CID 75012729
Cuprate(4-), (29H,31H-phthalocyanine-2,9,16,24-tetrasulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32)-, sodium (1:4), (SP-4-2)-
CID 12086660
Cuprate(2-), [29H,31H-phthalocyanine-2,16-disulfonato(4-)-kappaN29,kappaN30,kappaN31,kappaN32]-, ammonium (1:2), (SP-4-1)-
CID 172834
(SP-4-1)-[N2,N9,N16,N23-Tetrakis[3-(1-methylethoxy)propyl]-29H,31H-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32]copper
CID 171040517

Frequently Asked Questions

What is the IUPAC name of disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc?
The IUPAC name of disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc (CID 22979273) is disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc.
What is the SMILES notation for disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc?
The canonical SMILES for disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc is NOOSc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccc(SOO[O-])cc1-6)c1cc(S(=O)(=O)[O-])ccc51)-c1cc(S(N)(=O)=O)ccc1-4.[Na+].[Na+].[Zn].
What is the InChIKey of disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc?
The InChIKey is MMSGNRDCDHTULL-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H18N10O10S4.2Na.Zn/c33-49-51-53-13-1-5-17-21(9-13)29-36-25(17)35-27-19-7-3-15(55(34,44)45)11-23(19)31(39-27)40-28-20-8-4-16(56(46,47)48)12-24(20)32(41-28)42-30-22-10-14(54-52-50-43)2-6-18(22)26(37-29)38-30;;;/h1-12H,33H2,(H4-2,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48);;;/q-2;2*+1;/p-2.
What are the key properties of disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc?
disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc has a molecular weight of 940.18 g/mol, XLogP of -3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate;zinc is sourced from PubChem (CID 22979273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).