4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

C25H21IN4O8S2 — CID 145397743

About 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (PubChem CID 145397743) has the molecular formula C25H21IN4O8S2 and a molecular weight of 696.50 g/mol. Its IUPAC name is 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
• PubChem CID: 145397743
• Molecular Formula: C25H21IN4O8S2
• Molecular Weight: 696.50 g/mol
• Exact Mass: 695.98
• IUPAC Name: 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
• SMILES: Cc1cc(-c2ccc(NC(=O)I)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
• InChI: InChI=1S/C25H21IN4O8S2/c1-12-9-14(3-6-17(12)28-25(26)32)15-4-7-18(13(2)10-15)29-30-19-8-5-16-20(39(33,34)35)11-21(40(36,37)38)23(27)22(16)24(19)31/h3-11,31H,27H2,1-2H3,(H,28,32)(H,33,34,35)(H,36,37,38)/b30-29+
• InChIKey: UEVINKCFFSFUIY-QVIHXGFCSA-N
• XLogP: 6.29
• TPSA: 208.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.50
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The IUPAC name of 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (CID 145397743) is 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.

What is the SMILES notation for 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The canonical SMILES for 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is Cc1cc(-c2ccc(NC(=O)I)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.

What is the InChIKey of 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The InChIKey is UEVINKCFFSFUIY-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H21IN4O8S2/c1-12-9-14(3-6-17(12)28-25(26)32)15-4-7-18(13(2)10-15)29-30-19-8-5-16-20(39(33,34)35)11-21(40(36,37)38)23(27)22(16)24(19)31/h3-11,31H,27H2,1-2H3,(H,28,32)(H,33,34,35)(H,36,37,38)/b30-29+.

What are the key properties of 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid has a molecular weight of 696.50 g/mol, XLogP of 6.29, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 145397743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).