3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid

C33H24N6O14S3 — CID 6912963

IUPAC3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1ccccc1O)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1cc(S(=O)(=O)O)ccc1O)C2=O
InChIInChI=1S/C33H24N6O14S3/c40-25-4-2-1-3-23(25)36-38-29-27(55(48,49)50)13-16-11-18(5-8-21(16)31(29)42)34-33(44)35-19-6-9-22-17(12-19)14-28(56(51,52)53)30(32(22)43)39-37-24-15-20(54(45,46)47)7-10-26(24)41/h1-15,36-37,40-41H,(H2,34,35,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKeyWUJJYHIKNPFHDX-UHFFFAOYSA-N
MW824.78 g/mol
LogP3.77
Rot. Bonds9

About 3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid

3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid (PubChem CID 6912963) has the molecular formula C33H24N6O14S3 and a molecular weight of 824.78 g/mol. Its IUPAC name is 3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid
PubChem CID6912963
Molecular FormulaC33H24N6O14S3
Molecular Weight824.78 g/mol
Exact Mass824.05
IUPAC Name3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1ccccc1O)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1cc(S(=O)(=O)O)ccc1O)C2=O
InChIInChI=1S/C33H24N6O14S3/c40-25-4-2-1-3-23(25)36-38-29-27(55(48,49)50)13-16-11-18(5-8-21(16)31(29)42)34-33(44)35-19-6-9-22-17(12-19)14-28(56(51,52)53)30(32(22)43)39-37-24-15-20(54(45,46)47)7-10-26(24)41/h1-15,36-37,40-41H,(H2,34,35,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKeyWUJJYHIKNPFHDX-UHFFFAOYSA-N
XLogP3.77
TPSA327.62 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.78
LogP ≤ 53.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
4-[[4-[4-[2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid
CID 6912898
tetrasodium;(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(5-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(5-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 90475253
(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
trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 11971349
disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate
CID 57353129
5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137145956
tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)
CID 90659673
3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6848418

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid?
The IUPAC name of 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) is 3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid.
What is the SMILES notation for 3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid?
The canonical SMILES for 3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1ccccc1O)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1cc(S(=O)(=O)O)ccc1O)C2=O.
What is the InChIKey of 3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid?
The InChIKey is WUJJYHIKNPFHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N6O14S3/c40-25-4-2-1-3-23(25)36-38-29-27(55(48,49)50)13-16-11-18(5-8-21(16)31(29)42)34-33(44)35-19-6-9-22-17(12-19)14-28(56(51,52)53)30(32(22)43)39-37-24-15-20(54(45,46)47)7-10-26(24)41/h1-15,36-37,40-41H,(H2,34,35,44)(H,45,46,47)(H,48,49,50)(H,51,52,53).
What are the key properties of 3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid?
3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid has a molecular weight of 824.78 g/mol, XLogP of 3.77, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid is sourced from PubChem (CID 6912963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).