(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid

C31H24N6O12S3 — CID 5479856

IUPAC(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1cc2c(cc1S(=O)(=O)O)C=C(S(=O)(=O)O)/C(=N/Nc1ccc(C(=O)Nc3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)cc1)C2=O
InChIInChI=1S/C31H24N6O12S3/c1-17(38)32-26-16-25-19(14-27(26)51(44,45)46)15-28(52(47,48)49)29(30(25)39)37-36-21-4-2-18(3-5-21)31(40)33-20-6-8-22(9-7-20)34-35-23-10-12-24(13-11-23)50(41,42)43/h2-16,36H,1H3,(H,32,38)(H,33,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b35-34+,37-29-
InChIKeyFQFRSLWWEFZREW-BIICTCHJSA-N
MW768.76 g/mol
LogP4.70
Rot. Bonds10

About (3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid

(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid (PubChem CID 5479856) has the molecular formula C31H24N6O12S3 and a molecular weight of 768.76 g/mol. Its IUPAC name is (3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
PubChem CID5479856
Molecular FormulaC31H24N6O12S3
Molecular Weight768.76 g/mol
Exact Mass768.06
IUPAC Name(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1cc2c(cc1S(=O)(=O)O)C=C(S(=O)(=O)O)/C(=N/Nc1ccc(C(=O)Nc3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)cc1)C2=O
InChIInChI=1S/C31H24N6O12S3/c1-17(38)32-26-16-25-19(14-27(26)51(44,45)46)15-28(52(47,48)49)29(30(25)39)37-36-21-4-2-18(3-5-21)31(40)33-20-6-8-22(9-7-20)34-35-23-10-12-24(13-11-23)50(41,42)43/h2-16,36H,1H3,(H,32,38)(H,33,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b35-34+,37-29-
InChIKeyFQFRSLWWEFZREW-BIICTCHJSA-N
XLogP4.70
TPSA287.49 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.76
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
The IUPAC name of (3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid (CID 5479856) is (3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for (3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
The canonical SMILES for (3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid is CC(=O)Nc1cc2c(cc1S(=O)(=O)O)C=C(S(=O)(=O)O)/C(=N/Nc1ccc(C(=O)Nc3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)cc1)C2=O.
What is the InChIKey of (3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
The InChIKey is FQFRSLWWEFZREW-BIICTCHJSA-N. The full InChI is InChI=1S/C31H24N6O12S3/c1-17(38)32-26-16-25-19(14-27(26)51(44,45)46)15-28(52(47,48)49)29(30(25)39)37-36-21-4-2-18(3-5-21)31(40)33-20-6-8-22(9-7-20)34-35-23-10-12-24(13-11-23)50(41,42)43/h2-16,36H,1H3,(H,32,38)(H,33,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b35-34+,37-29-.
What are the key properties of (3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid has a molecular weight of 768.76 g/mol, XLogP of 4.70, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 5479856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).