4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid

C27H22N6O13S4 — CID 135977968

About 4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid

4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 135977968) has the molecular formula C27H22N6O13S4 and a molecular weight of 766.77 g/mol. Its IUPAC name is 4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 135977968
• Molecular Formula: C27H22N6O13S4
• Molecular Weight: 766.77 g/mol
• Exact Mass: 766.01
• IUPAC Name: 4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c3c2N)cc1N
• InChI: InChI=1S/C27H22N6O13S4/c1-12-8-19(47(35,36)37)18(11-16(12)28)31-32-24-20(48(38,39)40)9-14-10-21(49(41,42)43)25(26(34)22(14)23(24)29)33-30-17-7-6-13-4-2-3-5-15(13)27(17)50(44,45)46/h2-11,34H,28-29H2,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b32-31+,33-30+
• InChIKey: FXBYYXODQGRKNS-HIPRBATPSA-N
• XLogP: 4.99
• TPSA: 339.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.77
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid (CID 135977968) is 4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid is Cc1cc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c3c2N)cc1N.

What is the InChIKey of 4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is FXBYYXODQGRKNS-HIPRBATPSA-N. The full InChI is InChI=1S/C27H22N6O13S4/c1-12-8-19(47(35,36)37)18(11-16(12)28)31-32-24-20(48(38,39)40)9-14-10-21(49(41,42)43)25(26(34)22(14)23(24)29)33-30-17-7-6-13-4-2-3-5-15(13)27(17)50(44,45)46/h2-11,34H,28-29H2,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b32-31+,33-30+.

What are the key properties of 4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?

4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 766.77 g/mol, XLogP of 4.99, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135977968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).