4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

C34H32N6O6S2 — CID 142925572

About 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 142925572) has the molecular formula C34H32N6O6S2 and a molecular weight of 684.80 g/mol. Its IUPAC name is 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 142925572
• Molecular Formula: C34H32N6O6S2
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.18
• IUPAC Name: 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: CCC(/C=C(\c1ccccc1CN)S(=O)(=O)O)/N=N/c1ccc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3N)cc2)cc1
• InChI: InChI=1S/C34H32N6O6S2/c1-2-25(19-32(47(41,42)43)28-8-4-3-7-24(28)21-35)37-38-26-15-11-22(12-16-26)23-13-17-27(18-14-23)39-40-31-20-33(48(44,45)46)29-9-5-6-10-30(29)34(31)36/h3-20,25H,2,21,35-36H2,1H3,(H,41,42,43)(H,44,45,46)/b32-19+,38-37+,40-39+
• InChIKey: KOTCONDALMJITL-PSSNCJATSA-N
• XLogP: 8.00
• TPSA: 210.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 142925572) is 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is CCC(/C=C(\c1ccccc1CN)S(=O)(=O)O)/N=N/c1ccc(-c2ccc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3N)cc2)cc1.

What is the InChIKey of 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is KOTCONDALMJITL-PSSNCJATSA-N. The full InChI is InChI=1S/C34H32N6O6S2/c1-2-25(19-32(47(41,42)43)28-8-4-3-7-24(28)21-35)37-38-26-15-11-22(12-16-26)23-13-17-27(18-14-23)39-40-31-20-33(48(44,45)46)29-9-5-6-10-30(29)34(31)36/h3-20,25H,2,21,35-36H2,1H3,(H,41,42,43)(H,44,45,46)/b32-19+,38-37+,40-39+.

What are the key properties of 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 684.80 g/mol, XLogP of 8.00, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[4-[4-[[(E)-1-[2-(aminomethyl)phenyl]-1-sulfopent-1-en-3-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 142925572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).