(4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid

C32H31N7O12S2 — CID 154602840

IUPAC(4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid
SMILES[H]/N=C/OCc1cc(N/N=c2/c(C(=O)O)cc(=O)/c(=N\Nc3cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc3CO)c2=O)ccc1/N=N/c1ccc(C)cc1
InChIInChI=1S/C32H31N7O12S2/c1-18-3-5-22(6-4-18)34-36-25-8-7-23(12-21(25)16-50-17-33)35-38-29-24(32(43)44)14-27(41)30(31(29)42)39-37-26-11-19(2)28(13-20(26)15-40)52(45,46)10-9-51-53(47,48)49/h3-8,11-14,17,33,35,37,40H,9-10,15-16H2,1-2H3,(H,43,44)(H,47,48,49)/b33-17+,36-34+,38-29-,39-30+
InChIKeyHFRQPZJKQBSXOG-BCTNBTLFSA-N
MW769.77 g/mol
LogP2.08
Rot. Bonds16

About (4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid

(4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid (PubChem CID 154602840) has the molecular formula C32H31N7O12S2 and a molecular weight of 769.77 g/mol. Its IUPAC name is (4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid
PubChem CID154602840
Molecular FormulaC32H31N7O12S2
Molecular Weight769.77 g/mol
Exact Mass769.15
IUPAC Name(4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid
SMILES[H]/N=C/OCc1cc(N/N=c2/c(C(=O)O)cc(=O)/c(=N\Nc3cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc3CO)c2=O)ccc1/N=N/c1ccc(C)cc1
InChIInChI=1S/C32H31N7O12S2/c1-18-3-5-22(6-4-18)34-36-25-8-7-23(12-21(25)16-50-17-33)35-38-29-24(32(43)44)14-27(41)30(31(29)42)39-37-26-11-19(2)28(13-20(26)15-40)52(45,46)10-9-51-53(47,48)49/h3-8,11-14,17,33,35,37,40H,9-10,15-16H2,1-2H3,(H,43,44)(H,47,48,49)/b33-17+,36-34+,38-29-,39-30+
InChIKeyHFRQPZJKQBSXOG-BCTNBTLFSA-N
XLogP2.08
TPSA295.99 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.77
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid with MolForge

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Related Compounds

3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid
CID 157315430
3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide
CID 158120947
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
3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 170655870
2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009166
4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009128
3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 154602873
2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid
CID 21429677
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid
CID 154602860
3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 89254829
2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid?
The IUPAC name of (4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid (CID 154602840) is (4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid.
What is the SMILES notation for (4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid?
The canonical SMILES for (4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid is [H]/N=C/OCc1cc(N/N=c2/c(C(=O)O)cc(=O)/c(=N\Nc3cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc3CO)c2=O)ccc1/N=N/c1ccc(C)cc1.
What is the InChIKey of (4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid?
The InChIKey is HFRQPZJKQBSXOG-BCTNBTLFSA-N. The full InChI is InChI=1S/C32H31N7O12S2/c1-18-3-5-22(6-4-18)34-36-25-8-7-23(12-21(25)16-50-17-33)35-38-29-24(32(43)44)14-27(41)30(31(29)42)39-37-26-11-19(2)28(13-20(26)15-40)52(45,46)10-9-51-53(47,48)49/h3-8,11-14,17,33,35,37,40H,9-10,15-16H2,1-2H3,(H,43,44)(H,47,48,49)/b33-17+,36-34+,38-29-,39-30+.
What are the key properties of (4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid?
(4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid has a molecular weight of 769.77 g/mol, XLogP of 2.08, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 154602840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).