dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

C37H22Cu2N10O17S4-4 — CID 165362990

IUPACdicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc([O-])c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(NCCO)nc(Nc5ccc6c([O-])c(/N=N/c7cc(S(=O)(=O)[O-])ccc7[O-])c(S(=O)(=O)[O-])cc6c5)n4)ccc3c2[O-])c1.[Cu+2].[Cu+2]
InChIInChI=1S/C37H30N10O17S4.2Cu/c48-10-9-38-35-41-36(39-19-1-5-23-17(11-19)13-29(67(59,60)61)31(33(23)51)46-44-25-15-21(65(53,54)55)3-7-27(25)49)43-37(42-35)40-20-2-6-24-18(12-20)14-30(68(62,63)64)32(34(24)52)47-45-26-16-22(66(56,57)58)4-8-28(26)50;;/h1-8,11-16,48-52H,9-10H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H3,38,39,40,41,42,43);;/q;2*+2/p-8/b46-44+,47-45+;;
InChIKeyXKXQZOZUOYBRIS-MKXWKNNCSA-F
MW1134.00 g/mol
LogP1.81
Rot. Bonds15

About dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 165362990) has the molecular formula C37H22Cu2N10O17S4-4 and a molecular weight of 1134.00 g/mol. Its IUPAC name is dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namedicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
PubChem CID165362990
Molecular FormulaC37H22Cu2N10O17S4-4
Molecular Weight1134.00 g/mol
Exact Mass1131.87
IUPAC Namedicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc([O-])c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(NCCO)nc(Nc5ccc6c([O-])c(/N=N/c7cc(S(=O)(=O)[O-])ccc7[O-])c(S(=O)(=O)[O-])cc6c5)n4)ccc3c2[O-])c1.[Cu+2].[Cu+2]
InChIInChI=1S/C37H30N10O17S4.2Cu/c48-10-9-38-35-41-36(39-19-1-5-23-17(11-19)13-29(67(59,60)61)31(33(23)51)46-44-25-15-21(65(53,54)55)3-7-27(25)49)43-37(42-35)40-20-2-6-24-18(12-20)14-30(68(62,63)64)32(34(24)52)47-45-26-16-22(66(56,57)58)4-8-28(26)50;;/h1-8,11-16,48-52H,9-10H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H3,38,39,40,41,42,43);;/q;2*+2/p-8/b46-44+,47-45+;;
InChIKeyXKXQZOZUOYBRIS-MKXWKNNCSA-F
XLogP1.81
TPSA465.47 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.00
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate with MolForge

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Related Compounds

copper;tetrasodium;7-[[4-(2-hydroxyethylimino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
CID 170839876
7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 11719055
tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
CID 135853733
potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate
CID 170846467
disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate
CID 136731002
trisodium;7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
CID 102240231
pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 102374743
triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 165361182
copper 3-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-2-methyl-5-oxidophenyl]diazenyl]naphthalene-1,5-disulfonate
CID 138394529
trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
CID 102269757
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101006971

Frequently Asked Questions

What is the IUPAC name of dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (CID 165362990) is dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is O=S(=O)([O-])c1ccc([O-])c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(NCCO)nc(Nc5ccc6c([O-])c(/N=N/c7cc(S(=O)(=O)[O-])ccc7[O-])c(S(=O)(=O)[O-])cc6c5)n4)ccc3c2[O-])c1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is XKXQZOZUOYBRIS-MKXWKNNCSA-F. The full InChI is InChI=1S/C37H30N10O17S4.2Cu/c48-10-9-38-35-41-36(39-19-1-5-23-17(11-19)13-29(67(59,60)61)31(33(23)51)46-44-25-15-21(65(53,54)55)3-7-27(25)49)43-37(42-35)40-20-2-6-24-18(12-20)14-30(68(62,63)64)32(34(24)52)47-45-26-16-22(66(56,57)58)4-8-28(26)50;;/h1-8,11-16,48-52H,9-10H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H3,38,39,40,41,42,43);;/q;2*+2/p-8/b46-44+,47-45+;;.
What are the key properties of dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 1134.00 g/mol, XLogP of 1.81, 15 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 165362990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).