(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid

C37H26N6O12S3 — CID 20845102

IUPAC(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N\Nc1ccc3cc(S(=O)(=O)O)ccc3c1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N/Nc1ccccc1)C2=O
InChIInChI=1S/C37H26N6O12S3/c44-35-29-12-9-25(15-22(29)18-31(57(50,51)52)33(35)42-40-24-4-2-1-3-5-24)38-37(46)39-26-10-13-30-23(16-26)19-32(58(53,54)55)34(36(30)45)43-41-27-8-6-21-17-28(56(47,48)49)11-7-20(21)14-27/h1-19,40-41H,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b42-33-,43-34+
InChIKeyHDCXSGSNRGXXTL-NSEKZWOFSA-N
MW842.85 g/mol
LogP5.52
Rot. Bonds9

About (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid

(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid (PubChem CID 20845102) has the molecular formula C37H26N6O12S3 and a molecular weight of 842.85 g/mol. Its IUPAC name is (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
PubChem CID20845102
Molecular FormulaC37H26N6O12S3
Molecular Weight842.85 g/mol
Exact Mass842.08
IUPAC Name(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N\Nc1ccc3cc(S(=O)(=O)O)ccc3c1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N/Nc1ccccc1)C2=O
InChIInChI=1S/C37H26N6O12S3/c44-35-29-12-9-25(15-22(29)18-31(57(50,51)52)33(35)42-40-24-4-2-1-3-5-24)38-37(46)39-26-10-13-30-23(16-26)19-32(58(53,54)55)34(36(30)45)43-41-27-8-6-21-17-28(56(47,48)49)11-7-20(21)14-27/h1-19,40-41H,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b42-33-,43-34+
InChIKeyHDCXSGSNRGXXTL-NSEKZWOFSA-N
XLogP5.52
TPSA287.16 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500842.85
LogP ≤ 55.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid with MolForge

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Related Compounds

(3Z)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 5474071
4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid
CID 6335455
3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid
CID 6912963
3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
CID 6815614
(3E)-7-[[(6E)-6-[(4-ethoxy-3-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-[(4-sulfophenyl)hydrazinylidene]naphthalene-2-sulfonic acid
CID 11970737
(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid
CID 54601412
3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6848418
5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137145956
(3E)-3-[(2-methoxyphenyl)hydrazinylidene]-4-oxo-7-[[(6E)-5-oxo-7-sulfo-6-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonic acid
CID 20844399
trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 11971349
4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 6787698
(4Z)-3-oxo-4-[[4-[[4-[4-[(2E)-2-(2-oxo-3,6-disulfonaphthalen-1-ylidene)hydrazinyl]phenyl]sulfanylphenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 54599402

Frequently Asked Questions

What is the IUPAC name of (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
The IUPAC name of (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid (CID 20845102) is (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid.
What is the SMILES notation for (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
The canonical SMILES for (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N\Nc1ccc3cc(S(=O)(=O)O)ccc3c1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N/Nc1ccccc1)C2=O.
What is the InChIKey of (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
The InChIKey is HDCXSGSNRGXXTL-NSEKZWOFSA-N. The full InChI is InChI=1S/C37H26N6O12S3/c44-35-29-12-9-25(15-22(29)18-31(57(50,51)52)33(35)42-40-24-4-2-1-3-5-24)38-37(46)39-26-10-13-30-23(16-26)19-32(58(53,54)55)34(36(30)45)43-41-27-8-6-21-17-28(56(47,48)49)11-7-20(21)14-27/h1-19,40-41H,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b42-33-,43-34+.
What are the key properties of (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid has a molecular weight of 842.85 g/mol, XLogP of 5.52, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid is sourced from PubChem (CID 20845102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).