(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

C39H27N5O15S5 — CID 54599402

IUPAC(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
SMILESO=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(C(=O)Nc2ccc(Sc3ccc(N/N=C4/C(=O)C(S(=O)(=O)O)=Cc5cc(S(=O)(=O)O)ccc54)cc3)cc2)cc1
InChIInChI=1S/C39H27N5O15S5/c45-37-33(63(54,55)56)19-22-17-29(61(48,49)50)13-15-31(22)35(37)43-41-25-3-1-21(2-4-25)39(47)40-24-5-9-27(10-6-24)60-28-11-7-26(8-12-28)42-44-36-32-16-14-30(62(51,52)53)18-23(32)20-34(38(36)46)64(57,58)59/h1-20,41-42H,(H,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b43-35-,44-36+
InChIKeyUXYKLSWBHFBQII-ZZIWQRSESA-N
MW966.00 g/mol
LogP4.84
Rot. Bonds12

About (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

(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 (PubChem CID 54599402) has the molecular formula C39H27N5O15S5 and a molecular weight of 966.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54599402
Molecular FormulaC39H27N5O15S5
Molecular Weight966.00 g/mol
Exact Mass965.01
IUPAC Name(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
SMILESO=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(C(=O)Nc2ccc(Sc3ccc(N/N=C4/C(=O)C(S(=O)(=O)O)=Cc5cc(S(=O)(=O)O)ccc54)cc3)cc2)cc1
InChIInChI=1S/C39H27N5O15S5/c45-37-33(63(54,55)56)19-22-17-29(61(48,49)50)13-15-31(22)35(37)43-41-25-3-1-21(2-4-25)39(47)40-24-5-9-27(10-6-24)60-28-11-7-26(8-12-28)42-44-36-32-16-14-30(62(51,52)53)18-23(32)20-34(38(36)46)64(57,58)59/h1-20,41-42H,(H,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b43-35-,44-36+
InChIKeyUXYKLSWBHFBQII-ZZIWQRSESA-N
XLogP4.84
TPSA329.50 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.00
LogP ≤ 54.84
H-Bond Donors ≤ 57
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'}

Analyze (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 with MolForge

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Related Compounds

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
(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)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 5479856
(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
4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid
CID 6335455
(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
(1E)-5-acetamido-4-oxo-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 5464715
7-[(4-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
CID 6784974
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
(3Z)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 5474071

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(C(=O)Nc2ccc(Sc3ccc(N/N=C4/C(=O)C(S(=O)(=O)O)=Cc5cc(S(=O)(=O)O)ccc54)cc3)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is UXYKLSWBHFBQII-ZZIWQRSESA-N. The full InChI is InChI=1S/C39H27N5O15S5/c45-37-33(63(54,55)56)19-22-17-29(61(48,49)50)13-15-31(22)35(37)43-41-25-3-1-21(2-4-25)39(47)40-24-5-9-27(10-6-24)60-28-11-7-26(8-12-28)42-44-36-32-16-14-30(62(51,52)53)18-23(32)20-34(38(36)46)64(57,58)59/h1-20,41-42H,(H,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b43-35-,44-36+.
What are the key properties of (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?
(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 has a molecular weight of 966.00 g/mol, XLogP of 4.84, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54599402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).