2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid

C28H26N6O21S6 — CID 173498219

IUPAC2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid
SMILESO=c1c(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(O)c(=NNc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(=O)c1=NNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C28H26N6O21S6/c35-26-23(32-29-16-1-5-18(6-2-16)56(38,39)13-11-54-60(48,49)50)27(36)25(34-31-21-15-20(58(42,43)44)9-10-22(21)59(45,46)47)28(37)24(26)33-30-17-3-7-19(8-4-17)57(40,41)14-12-55-61(51,52)53/h1-10,15,29-30,36H,11-14H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-23?,33-24?,34-31+
InChIKeyBZJZINHKADRJJH-NFQADCBVSA-N
MW974.94 g/mol
LogP-1.06
Rot. Bonds18

About 2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid

2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 173498219) has the molecular formula C28H26N6O21S6 and a molecular weight of 974.94 g/mol. Its IUPAC name is 2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid
PubChem CID173498219
Molecular FormulaC28H26N6O21S6
Molecular Weight974.94 g/mol
Exact Mass973.95
IUPAC Name2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid
SMILESO=c1c(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(O)c(=NNc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(=O)c1=NNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C28H26N6O21S6/c35-26-23(32-29-16-1-5-18(6-2-16)56(38,39)13-11-54-60(48,49)50)27(36)25(34-31-21-15-20(58(42,43)44)9-10-22(21)59(45,46)47)28(37)24(26)33-30-17-3-7-19(8-4-17)57(40,41)14-12-55-61(51,52)53/h1-10,15,29-30,36H,11-14H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-23?,33-24?,34-31+
InChIKeyBZJZINHKADRJJH-NFQADCBVSA-N
XLogP-1.06
TPSA432.09 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.94
LogP ≤ 5-1.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 158603659
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
2-[2-[4-hydroxy-2,6-dioxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]cyclohex-3-en-1-ylidene]hydrazinyl]-5-methoxybenzenesulfonic acid
CID 173465657
2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate
CID 165363230
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89366239
3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 23399330
3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid
CID 157315430
1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 23399267
5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711
4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136607968
5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid
CID 137128458
5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136714663

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid (CID 173498219) is 2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid is O=c1c(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(O)c(=NNc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(=O)c1=NNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.
What is the InChIKey of 2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
The InChIKey is BZJZINHKADRJJH-NFQADCBVSA-N. The full InChI is InChI=1S/C28H26N6O21S6/c35-26-23(32-29-16-1-5-18(6-2-16)56(38,39)13-11-54-60(48,49)50)27(36)25(34-31-21-15-20(58(42,43)44)9-10-22(21)59(45,46)47)28(37)24(26)33-30-17-3-7-19(8-4-17)57(40,41)14-12-55-61(51,52)53/h1-10,15,29-30,36H,11-14H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-23?,33-24?,34-31+.
What are the key properties of 2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 974.94 g/mol, XLogP of -1.06, 18 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 173498219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).