copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol

C44H47CuLi2N8O11S4- — CID 159365885

IUPACcopper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol
SMILESCCO.CCO.CS(=O)(=O)CCCS(=O)(=O)[O-].O=S(=O)(CCO)CS[O-].[CH3-].[Cu+2].[Li+].[Li+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.C4H10O5S2.C3H8O4S2.2C2H6O.CH3.Cu.2Li/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-10(5,6)3-2-4-11(7,8)9;4-1-2-9(6,7)3-8-5;2*1-2-3;;;;/h1-16H;2-4H2,1H3,(H,7,8,9);4-5H,1-3H2;2*3H,2H2,1H3;1H3;;;/q-2;;;;;-1;+2;2*+1/p-2
InChIKeyXJUBQZXKZFMZFM-UHFFFAOYSA-L
MW1069.60 g/mol
LogP-1.24
Rot. Bonds8

About copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol

copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol (PubChem CID 159365885) has the molecular formula C44H47CuLi2N8O11S4- and a molecular weight of 1069.60 g/mol. Its IUPAC name is copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol.

Molecular Properties

Compound Namecopper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol
PubChem CID159365885
Molecular FormulaC44H47CuLi2N8O11S4-
Molecular Weight1069.60 g/mol
Exact Mass1068.19
IUPAC Namecopper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol
SMILESCCO.CCO.CS(=O)(=O)CCCS(=O)(=O)[O-].O=S(=O)(CCO)CS[O-].[CH3-].[Cu+2].[Li+].[Li+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.C4H10O5S2.C3H8O4S2.2C2H6O.CH3.Cu.2Li/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-10(5,6)3-2-4-11(7,8)9;4-1-2-9(6,7)3-8-5;2*1-2-3;;;;/h1-16H;2-4H2,1H3,(H,7,8,9);4-5H,1-3H2;2*3H,2H2,1H3;1H3;;;/q-2;;;;;-1;+2;2*+1/p-2
InChIKeyXJUBQZXKZFMZFM-UHFFFAOYSA-L
XLogP-1.24
TPSA314.77 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.60
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol with MolForge

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Related Compounds

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
Tetrasodium 1,8,15,22-tetra-(3-sulfoxypropylsulfonyl)copper phthalocyanine
CID 138394532
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-nonadecaene;methylsulfinylmethane;ruthenium(2+)
CID 139262647
Copper 6,7,15,16,24,25,33,34-octakis(hexylsulfonyl)-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-nonadecaene
CID 176424742
ZINC 2-[[7,15,16,24,25,33,34-heptakis(2-hydroxyethylsulfanyl)-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]sulfanyl]ethanol
CID 176424748
Copper phthalocyaninetetrasulfonic acid, 2-(dimethylamino)ethanol salt
CID 129626331
Tetrasodium {3,3',3'',3'''-[(phthalocyanine-29,31-diide-1,8,15,22-tetrayl-kappa~4~N~29~,N~30~,N~31~,N~32~)tetrasulfonyl]tetra(propane-1-sulfonato)}cuprate(4-)
CID 177839424
Trilithium [3-(2-hydroxylpropylsulfamoyl) propylsulfonyl] tris (3-sulfonato-propylsulfonyl)phthalocyaninato cupurate (II)
CID 177839585
Copper 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 14420927
copper N-(hydroxymethyl)-N-propyl-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),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-5-sulfonamide
CID 57901523
Copper 5,14,23,32-tetrakis(butan-2-ylsulfonyl)-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 57913454
Copper 5,14-bis(butan-2-ylsulfonyl)-23,32-bis(2-methylbutyl)-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),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 58091959

Frequently Asked Questions

What is the IUPAC name of copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol?
The IUPAC name of copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol (CID 159365885) is copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol.
What is the SMILES notation for copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol?
The canonical SMILES for copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol is CCO.CCO.CS(=O)(=O)CCCS(=O)(=O)[O-].O=S(=O)(CCO)CS[O-].[CH3-].[Cu+2].[Li+].[Li+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol?
The InChIKey is XJUBQZXKZFMZFM-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H16N8.C4H10O5S2.C3H8O4S2.2C2H6O.CH3.Cu.2Li/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-10(5,6)3-2-4-11(7,8)9;4-1-2-9(6,7)3-8-5;2*1-2-3;;;;/h1-16H;2-4H2,1H3,(H,7,8,9);4-5H,1-3H2;2*3H,2H2,1H3;1H3;;;/q-2;;;;;-1;+2;2*+1/p-2.
What are the key properties of copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol?
copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol has a molecular weight of 1069.60 g/mol, XLogP of -1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for copper;dilithium;carbanide;ethanol;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-nonadecaene;3-methylsulfonylpropane-1-sulfonate;2-(sulfenatomethylsulfonyl)ethanol is sourced from PubChem (CID 159365885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).