3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid

C39H27N5O12S4 — CID 6834028

IUPAC3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
SMILESO=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(Sc2ccc(NC(=O)c3ccc(NN=C4C=C(S(=O)(=O)O)c5ccccc5C4=O)cc3)cc2)cc1
InChIInChI=1S/C39H27N5O12S4/c45-37-32-4-2-1-3-31(32)34(59(51,52)53)21-33(37)43-41-25-7-5-22(6-8-25)39(47)40-24-9-13-27(14-10-24)57-28-15-11-26(12-16-28)42-44-36-30-18-17-29(58(48,49)50)19-23(30)20-35(38(36)46)60(54,55)56/h1-21,41-42H,(H,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyPJGRJSALVOXHQM-UHFFFAOYSA-N
MW885.94 g/mol
LogP5.86
Rot. Bonds11

About 3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid

3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid (PubChem CID 6834028) has the molecular formula C39H27N5O12S4 and a molecular weight of 885.94 g/mol. Its IUPAC name is 3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
PubChem CID6834028
Molecular FormulaC39H27N5O12S4
Molecular Weight885.94 g/mol
Exact Mass885.05
IUPAC Name3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
SMILESO=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(Sc2ccc(NC(=O)c3ccc(NN=C4C=C(S(=O)(=O)O)c5ccccc5C4=O)cc3)cc2)cc1
InChIInChI=1S/C39H27N5O12S4/c45-37-32-4-2-1-3-31(32)34(59(51,52)53)21-33(37)43-41-25-7-5-22(6-8-25)39(47)40-24-9-13-27(14-10-24)57-28-15-11-26(12-16-28)42-44-36-30-18-17-29(58(48,49)50)19-23(30)20-35(38(36)46)60(54,55)56/h1-21,41-42H,(H,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyPJGRJSALVOXHQM-UHFFFAOYSA-N
XLogP5.86
TPSA275.13 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500885.94
LogP ≤ 55.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

(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
(4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 5351194
(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
N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
CID 136897508
5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137145956
(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 5479856
(3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6336728
(3Z)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 5474071
3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6848418
7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
CID 78407613
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
disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 90476759

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
The IUPAC name of 3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid (CID 6834028) is 3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid is O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(Sc2ccc(NC(=O)c3ccc(NN=C4C=C(S(=O)(=O)O)c5ccccc5C4=O)cc3)cc2)cc1.
What is the InChIKey of 3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
The InChIKey is PJGRJSALVOXHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N5O12S4/c45-37-32-4-2-1-3-31(32)34(59(51,52)53)21-33(37)43-41-25-7-5-22(6-8-25)39(47)40-24-9-13-27(14-10-24)57-28-15-11-26(12-16-28)42-44-36-30-18-17-29(58(48,49)50)19-23(30)20-35(38(36)46)60(54,55)56/h1-21,41-42H,(H,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56).
What are the key properties of 3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid has a molecular weight of 885.94 g/mol, XLogP of 5.86, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-[[4-[4-[[4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 6834028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).