copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate

C44H34CuLi4N8O20S8 — CID 58616680

IUPACcopper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate
SMILESO=C(CCSOO[O-])OSc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1-6)c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc51)-c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1-4.[Cu+2].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C44H38N8O20S8.Cu.4Li/c53-36(12-13-73-72-71-54)70-74-24-4-8-28-32(20-24)41-45-37(28)47-42-34-22-26(76(57,58)15-2-18-79(64,65)66)6-10-30(34)39(49-42)51-44-35-23-27(77(59,60)16-3-19-80(67,68)69)7-11-31(35)40(52-44)50-43-33-21-25(5-9-29(33)38(46-41)48-43)75(55,56)14-1-17-78(61,62)63;;;;;/h4-11,20-23H,1-3,12-19H2,(H4-2,45,46,47,48,49,50,51,52,54,61,62,63,64,65,66,67,68,69);;;;;/q-2;+2;4*+1/p-4
InChIKeyDDOLVBMKMUKHMU-UHFFFAOYSA-J
MW1342.64 g/mol
LogP-9.92
Rot. Bonds22

About copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate

copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate (PubChem CID 58616680) has the molecular formula C44H34CuLi4N8O20S8 and a molecular weight of 1342.64 g/mol. Its IUPAC name is copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate.

Molecular Properties

Compound Namecopper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate
PubChem CID58616680
Molecular FormulaC44H34CuLi4N8O20S8
Molecular Weight1342.64 g/mol
Exact Mass1340.96
IUPAC Namecopper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate
SMILESO=C(CCSOO[O-])OSc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1-6)c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc51)-c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1-4.[Cu+2].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C44H38N8O20S8.Cu.4Li/c53-36(12-13-73-72-71-54)70-74-24-4-8-28-32(20-24)41-45-37(28)47-42-34-22-26(76(57,58)15-2-18-79(64,65)66)6-10-30(34)39(49-42)51-44-35-23-27(77(59,60)16-3-19-80(67,68)69)7-11-31(35)40(52-44)50-43-33-21-25(5-9-29(33)38(46-41)48-43)75(55,56)14-1-17-78(61,62)63;;;;;/h4-11,20-23H,1-3,12-19H2,(H4-2,45,46,47,48,49,50,51,52,54,61,62,63,64,65,66,67,68,69);;;;;/q-2;+2;4*+1/p-4
InChIKeyDDOLVBMKMUKHMU-UHFFFAOYSA-J
XLogP-9.92
TPSA447.38 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001342.64
LogP ≤ 5-9.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate with MolForge

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Related Compounds

Direct blue 86
CID 53488190
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
Cuprate(4-), (29H,31H-phthalocyanine-2,9,16,24-tetrasulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32)-, sodium (1:4), (SP-4-2)-
CID 12086660
Copper;tetrasodium;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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonate
CID 11714989
Copper phthalocyanine 3,4',4'',4'''-tetrasulfonic acid
CID 476492
Tetrasodium 1,8,15,22-tetra-(3-sulfoxypropylsulfonyl)copper phthalocyanine
CID 138394532
Hydrogen [29H,31H-phthalocyaninesulphonato(3-)-N29,N30,N31,N32]cuprate(1-)
CID 168434370
Copper 6,15,25,34-tetrakis(trifluoromethylsulfonyl)-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
CID 134915654
ZINC 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-6,15,24,33-tetrasulfonic acid
CID 15512080
Cobalt tetrasulfophthalocyanine
CID 15792924
Phthalocyanine-tetrasulfonic acid Nickel(II) complex tetrasodium salt
CID 16211782
Cuprate(4-), [29H,31H-phthalocyanine-1,8,15,23-tetrasulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32]-, hydrogen (1:4), (SP-4-2)-
CID 91668027

Frequently Asked Questions

What is the IUPAC name of copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?
The IUPAC name of copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate (CID 58616680) is copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate.
What is the SMILES notation for copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?
The canonical SMILES for copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate is O=C(CCSOO[O-])OSc1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1-6)c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc51)-c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1-4.[Cu+2].[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?
The InChIKey is DDOLVBMKMUKHMU-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H38N8O20S8.Cu.4Li/c53-36(12-13-73-72-71-54)70-74-24-4-8-28-32(20-24)41-45-37(28)47-42-34-22-26(76(57,58)15-2-18-79(64,65)66)6-10-30(34)39(49-42)51-44-35-23-27(77(59,60)16-3-19-80(67,68)69)7-11-31(35)40(52-44)50-43-33-21-25(5-9-29(33)38(46-41)48-43)75(55,56)14-1-17-78(61,62)63;;;;;/h4-11,20-23H,1-3,12-19H2,(H4-2,45,46,47,48,49,50,51,52,54,61,62,63,64,65,66,67,68,69);;;;;/q-2;+2;4*+1/p-4.
What are the key properties of copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?
copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate has a molecular weight of 1342.64 g/mol, XLogP of -9.92, 22 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tetralithium;3-[[33-(3-oxidoperoxysulfanylpropanoyloxysulfanyl)-15,24-bis(3-sulfonatopropylsulfonyl)-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-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate is sourced from PubChem (CID 58616680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).