(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

C35H28N6O16S4 — CID 11970737

IUPAC(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
SMILESCCOc1ccc(N/N=C2\C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)O)/C(=N/Nc4ccc(S(=O)(=O)O)cc4)C5=O)cc3C=C2S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C35H28N6O16S4/c1-2-57-27-12-7-23(17-28(27)59(48,49)50)39-41-32-30(61(54,55)56)16-19-14-22(6-11-26(19)34(32)43)37-35(44)36-21-5-10-25-18(13-21)15-29(60(51,52)53)31(33(25)42)40-38-20-3-8-24(9-4-20)58(45,46)47/h3-17,38-39H,2H2,1H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b40-31-,41-32-
InChIKeyMYAZENQDJCMNKS-SGAGLSJQSA-N
MW916.90 g/mol
LogP4.01
Rot. Bonds12

About (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

(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 (PubChem CID 11970737) has the molecular formula C35H28N6O16S4 and a molecular weight of 916.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11970737
Molecular FormulaC35H28N6O16S4
Molecular Weight916.90 g/mol
Exact Mass916.04
IUPAC Name(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
SMILESCCOc1ccc(N/N=C2\C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)O)/C(=N/Nc4ccc(S(=O)(=O)O)cc4)C5=O)cc3C=C2S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C35H28N6O16S4/c1-2-57-27-12-7-23(17-28(27)59(48,49)50)39-41-32-30(61(54,55)56)16-19-14-22(6-11-26(19)34(32)43)37-35(44)36-21-5-10-25-18(13-21)15-29(60(51,52)53)31(33(25)42)40-38-20-3-8-24(9-4-20)58(45,46)47/h3-17,38-39H,2H2,1H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b40-31-,41-32-
InChIKeyMYAZENQDJCMNKS-SGAGLSJQSA-N
XLogP4.01
TPSA350.76 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.90
LogP ≤ 54.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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

(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
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
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-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108869615
(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 5479856
3-[[3-methyl-4-[2-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6848418
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
(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
CID 170845776
CID 170845776
7-[(4-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
CID 6784974

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(N/N=C2\C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)O)/C(=N/Nc4ccc(S(=O)(=O)O)cc4)C5=O)cc3C=C2S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of (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?
The InChIKey is MYAZENQDJCMNKS-SGAGLSJQSA-N. The full InChI is InChI=1S/C35H28N6O16S4/c1-2-57-27-12-7-23(17-28(27)59(48,49)50)39-41-32-30(61(54,55)56)16-19-14-22(6-11-26(19)34(32)43)37-35(44)36-21-5-10-25-18(13-21)15-29(60(51,52)53)31(33(25)42)40-38-20-3-8-24(9-4-20)58(45,46)47/h3-17,38-39H,2H2,1H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b40-31-,41-32-.
What are the key properties of (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?
(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 has a molecular weight of 916.90 g/mol, XLogP of 4.01, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11970737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).