(6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

C38H28N8O10S3 — CID 5464755

About (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

(6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (PubChem CID 5464755) has the molecular formula C38H28N8O10S3 and a molecular weight of 852.89 g/mol. Its IUPAC name is (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
• PubChem CID: 5464755
• Molecular Formula: C38H28N8O10S3
• Molecular Weight: 852.89 g/mol
• Exact Mass: 852.11
• IUPAC Name: (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(N)c5cc(S(=O)(=O)O)ccc45)cc3)cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccccc1)C(S(=O)(=O)O)=C2
• InChI: InChI=1S/C38H28N8O10S3/c39-30-16-17-31(28-15-14-27(20-29(28)30)57(48,49)50)44-41-25-10-6-21(7-11-25)22-8-12-26(13-9-22)43-45-36-32(58(51,52)53)18-23-19-33(59(54,55)56)37(38(47)34(23)35(36)40)46-42-24-4-2-1-3-5-24/h1-20,42H,39-40H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)/b44-41+,45-43+,46-37-
• InChIKey: HTBZKJCYJQYEET-XYHVBSTNSA-N
• XLogP: 7.89
• TPSA: 306.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	852.89
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

The IUPAC name of (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (CID 5464755) is (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid.

What is the SMILES notation for (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

The canonical SMILES for (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(N)c5cc(S(=O)(=O)O)ccc45)cc3)cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccccc1)C(S(=O)(=O)O)=C2.

What is the InChIKey of (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

The InChIKey is HTBZKJCYJQYEET-XYHVBSTNSA-N. The full InChI is InChI=1S/C38H28N8O10S3/c39-30-16-17-31(28-15-14-27(20-29(28)30)57(48,49)50)44-41-25-10-6-21(7-11-25)22-8-12-26(13-9-22)43-45-36-32(58(51,52)53)18-23-19-33(59(54,55)56)37(38(47)34(23)35(36)40)46-42-24-4-2-1-3-5-24/h1-20,42H,39-40H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)/b44-41+,45-43+,46-37-.

What are the key properties of (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

(6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid has a molecular weight of 852.89 g/mol, XLogP of 7.89, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 5464755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).