3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C39H31N7O11S2 — CID 85038775

IUPAC3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCOc1cc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)c(C)cc1NC(=O)c1ccc(NN=C2C=CC(=O)C(C(=O)O)=C2)cc1
InChIInChI=1S/C39H31N7O11S2/c1-21-15-25(11-13-31(21)45-44-27-18-29-28(37(19-27)59(54,55)56)5-4-6-36(29)58(51,52)53)43-46-32-20-35(57-3)33(16-22(32)2)40-38(48)23-7-9-24(10-8-23)41-42-26-12-14-34(47)30(17-26)39(49)50/h4-20,41H,1-3H3,(H,40,48)(H,49,50)(H,51,52,53)(H,54,55,56)/b42-26?,45-44+,46-43+
InChIKeyYOSXKOHQMIONGI-XTVYXNLCSA-N
MW837.85 g/mol
LogP7.96
Rot. Bonds12

About 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 85038775) has the molecular formula C39H31N7O11S2 and a molecular weight of 837.85 g/mol. Its IUPAC name is 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID85038775
Molecular FormulaC39H31N7O11S2
Molecular Weight837.85 g/mol
Exact Mass837.15
IUPAC Name3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCOc1cc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)c(C)cc1NC(=O)c1ccc(NN=C2C=CC(=O)C(C(=O)O)=C2)cc1
InChIInChI=1S/C39H31N7O11S2/c1-21-15-25(11-13-31(21)45-44-27-18-29-28(37(19-27)59(54,55)56)5-4-6-36(29)58(51,52)53)43-46-32-20-35(57-3)33(16-22(32)2)40-38(48)23-7-9-24(10-8-23)41-42-26-12-14-34(47)30(17-26)39(49)50/h4-20,41H,1-3H3,(H,40,48)(H,49,50)(H,51,52,53)(H,54,55,56)/b42-26?,45-44+,46-43+
InChIKeyYOSXKOHQMIONGI-XTVYXNLCSA-N
XLogP7.96
TPSA275.27 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.85
LogP ≤ 57.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid with MolForge

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Related Compounds

(3Z)-3-[[4-[[N-[4-[(4-chloro-3-sulfophenyl)diazenyl]-2-ethoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 170846954
(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6176391
5-[[4-[(3-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
CID 3020222
3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6823276
(3Z)-3-[[4-[4-[[2,4-diamino-3-[(4-phenylphenyl)diazenyl]-5-sulfophenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6522978
3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21351279
3-[[4-[4-[[2,4-diamino-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6811512
(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6857857
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586510
(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6335858
7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89274719
3-[[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 23520347

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 85038775) is 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is COc1cc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)c(C)cc1NC(=O)c1ccc(NN=C2C=CC(=O)C(C(=O)O)=C2)cc1.
What is the InChIKey of 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is YOSXKOHQMIONGI-XTVYXNLCSA-N. The full InChI is InChI=1S/C39H31N7O11S2/c1-21-15-25(11-13-31(21)45-44-27-18-29-28(37(19-27)59(54,55)56)5-4-6-36(29)58(51,52)53)43-46-32-20-35(57-3)33(16-22(32)2)40-38(48)23-7-9-24(10-8-23)41-42-26-12-14-34(47)30(17-26)39(49)50/h4-20,41H,1-3H3,(H,40,48)(H,49,50)(H,51,52,53)(H,54,55,56)/b42-26?,45-44+,46-43+.
What are the key properties of 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 837.85 g/mol, XLogP of 7.96, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 85038775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).