3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid

C23H24N6O15S4 — CID 142841796

About 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid

3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid (PubChem CID 142841796) has the molecular formula C23H24N6O15S4 and a molecular weight of 752.74 g/mol. Its IUPAC name is 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid
• PubChem CID: 142841796
• Molecular Formula: C23H24N6O15S4
• Molecular Weight: 752.74 g/mol
• Exact Mass: 752.02
• IUPAC Name: 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid
• SMILES: CONc1ccc(N)c(S(=O)(=O)O)c1.Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)c(O)c3c2O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C16H14N4O11S3.C7H10N2O4S/c17-7-1-2-8(9(5-7)32(23,24)25)19-20-14-11(34(29,30)31)4-6-3-10(33(26,27)28)13(18)15(21)12(6)16(14)22;1-13-9-5-2-3-6(8)7(4-5)14(10,11)12/h1-5,21-22H,17-18H2,(H,23,24,25)(H,26,27,28)(H,29,30,31);2-4,9H,8H2,1H3,(H,10,11,12)/b20-19+
• InChIKey: QNXXBBJETPZECC-RZLHGTIFSA-N
• XLogP: 2.06
• TPSA: 381.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.74
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid?

The IUPAC name of 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid (CID 142841796) is 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid.

What is the SMILES notation for 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid?

The canonical SMILES for 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid is CONc1ccc(N)c(S(=O)(=O)O)c1.Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)c(O)c3c2O)c(S(=O)(=O)O)c1.

What is the InChIKey of 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid?

The InChIKey is QNXXBBJETPZECC-RZLHGTIFSA-N. The full InChI is InChI=1S/C16H14N4O11S3.C7H10N2O4S/c17-7-1-2-8(9(5-7)32(23,24)25)19-20-14-11(34(29,30)31)4-6-3-10(33(26,27)28)13(18)15(21)12(6)16(14)22;1-13-9-5-2-3-6(8)7(4-5)14(10,11)12/h1-5,21-22H,17-18H2,(H,23,24,25)(H,26,27,28)(H,29,30,31);2-4,9H,8H2,1H3,(H,10,11,12)/b20-19+;.

What are the key properties of 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid?

3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid has a molecular weight of 752.74 g/mol, XLogP of 2.06, 8 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid;2-amino-5-(methoxyamino)benzenesulfonic acid is sourced from PubChem (CID 142841796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).