copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide)

C27H27CuN5O18S5 — CID 161033670

IUPACcopper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide)
SMILESO=C(NCCS(=O)(=O)CCOS(=O)(=O)O)Nc1cccc(/N=N/c2c(Nc3cc(S(=O)(=O)O)ccc3O)ccc3ccccc23)c1O.O=S(=O)=O.O=S(=O)=O.[Cu]
InChIInChI=1S/C27H27N5O12S3.Cu.2O3S/c33-24-11-9-18(46(38,39)40)16-23(24)29-20-10-8-17-4-1-2-5-19(17)25(20)32-31-22-7-3-6-21(26(22)34)30-27(35)28-12-14-45(36,37)15-13-44-47(41,42)43;;2*1-4(2)3/h1-11,16,29,33-34H,12-15H2,(H2,28,30,35)(H,38,39,40)(H,41,42,43);;;/b32-31+;;;
InChIKeyJEYXZZNHNSHELI-YIWBEPSUSA-N
MW933.41 g/mol
LogP2.00
Rot. Bonds13

About copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide)

copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide) (PubChem CID 161033670) has the molecular formula C27H27CuN5O18S5 and a molecular weight of 933.41 g/mol. Its IUPAC name is copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide).

Molecular Properties

Compound Namecopper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide)
PubChem CID161033670
Molecular FormulaC27H27CuN5O18S5
Molecular Weight933.41 g/mol
Exact Mass931.93
IUPAC Namecopper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide)
SMILESO=C(NCCS(=O)(=O)CCOS(=O)(=O)O)Nc1cccc(/N=N/c2c(Nc3cc(S(=O)(=O)O)ccc3O)ccc3ccccc23)c1O.O=S(=O)=O.O=S(=O)=O.[Cu]
InChIInChI=1S/C27H27N5O12S3.Cu.2O3S/c33-24-11-9-18(46(38,39)40)16-23(24)29-20-10-8-17-4-1-2-5-19(17)25(20)32-31-22-7-3-6-21(26(22)34)30-27(35)28-12-14-45(36,37)15-13-44-47(41,42)43;;2*1-4(2)3/h1-11,16,29,33-34H,12-15H2,(H2,28,30,35)(H,38,39,40)(H,41,42,43);;;/b32-31+;;;
InChIKeyJEYXZZNHNSHELI-YIWBEPSUSA-N
XLogP2.00
TPSA372.87 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.41
LogP ≤ 52.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide) with MolForge

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Related Compounds

2-[3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-4-hydroxyphenyl]sulfonylethyl hydrogen sulfate
CID 3022856
copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid
CID 135972020
2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid
CID 154734692
8-[(4-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 4189423
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
5-[[3-[[4-chloro-6-[4-[2-[[4-chloro-6-[2-hydroxy-3-[[8-hydroxy-2-(2-hydroxyanilino)naphthalen-1-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenyl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]-4-hydroxy-6-(2-hydroxyanilino)naphthalene-2-sulfonic acid;copper
CID 23532495
4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613901
CID 137235039
CID 137235039
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
CID 170843851
CID 170843851
4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165340812
7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 89366402

Frequently Asked Questions

What is the IUPAC name of copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide)?
The IUPAC name of copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide) (CID 161033670) is copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide).
What is the SMILES notation for copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide)?
The canonical SMILES for copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide) is O=C(NCCS(=O)(=O)CCOS(=O)(=O)O)Nc1cccc(/N=N/c2c(Nc3cc(S(=O)(=O)O)ccc3O)ccc3ccccc23)c1O.O=S(=O)=O.O=S(=O)=O.[Cu].
What is the InChIKey of copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide)?
The InChIKey is JEYXZZNHNSHELI-YIWBEPSUSA-N. The full InChI is InChI=1S/C27H27N5O12S3.Cu.2O3S/c33-24-11-9-18(46(38,39)40)16-23(24)29-20-10-8-17-4-1-2-5-19(17)25(20)32-31-22-7-3-6-21(26(22)34)30-27(35)28-12-14-45(36,37)15-13-44-47(41,42)43;;2*1-4(2)3/h1-11,16,29,33-34H,12-15H2,(H2,28,30,35)(H,38,39,40)(H,41,42,43);;;/b32-31+;;;.
What are the key properties of copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide)?
copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide) has a molecular weight of 933.41 g/mol, XLogP of 2.00, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for copper;4-hydroxy-3-[[1-[[2-hydroxy-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]phenyl]diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 161033670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).