3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid

C34H28N6O9S3 — CID 10328109

About 3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid

3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 10328109) has the molecular formula C34H28N6O9S3 and a molecular weight of 760.83 g/mol. Its IUPAC name is 3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid
• PubChem CID: 10328109
• Molecular Formula: C34H28N6O9S3
• Molecular Weight: 760.83 g/mol
• Exact Mass: 760.11
• IUPAC Name: 3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid
• SMILES: Cc1cc(-c2ccc(/N=N/c3c(N)cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)ccc34)c(C)c2)ccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)O)ccc12
• InChI: InChI=1S/C34H28N6O9S3/c1-18-13-20(4-11-30(18)37-39-33-25-8-6-23(50(41,42)43)15-22(25)3-10-28(33)35)21-5-12-31(19(2)14-21)38-40-34-26-9-7-24(51(44,45)46)16-27(26)32(17-29(34)36)52(47,48)49/h3-17H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b39-37+,40-38+
• InChIKey: XOJPVKWNCNWFEG-HVMBLDELSA-N
• XLogP: 8.01
• TPSA: 264.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.83
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid?

The IUPAC name of 3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid (CID 10328109) is 3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid.

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

The canonical SMILES for 3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid is Cc1cc(-c2ccc(/N=N/c3c(N)cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)ccc34)c(C)c2)ccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)O)ccc12.

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

The InChIKey is XOJPVKWNCNWFEG-HVMBLDELSA-N. The full InChI is InChI=1S/C34H28N6O9S3/c1-18-13-20(4-11-30(18)37-39-33-25-8-6-23(50(41,42)43)15-22(25)3-10-28(33)35)21-5-12-31(19(2)14-21)38-40-34-26-9-7-24(51(44,45)46)16-27(26)32(17-29(34)36)52(47,48)49/h3-17H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b39-37+,40-38+.

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

3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 760.83 g/mol, XLogP of 8.01, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 10328109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).