7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate

C33H23N5O14S4-2 — CID 158730491

About 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate

7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate (PubChem CID 158730491) has the molecular formula C33H23N5O14S4-2 and a molecular weight of 841.84 g/mol. Its IUPAC name is 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate
• PubChem CID: 158730491
• Molecular Formula: C33H23N5O14S4-2
• Molecular Weight: 841.84 g/mol
• Exact Mass: 841.01
• IUPAC Name: 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate
• SMILES: O=C(Nc1ccc(NNc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c3c2)cc1)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)[O-])c23)cc1
• InChI: InChI=1S/C33H25N5O14S4/c39-28-12-4-20-14-26(54(44,45)46)17-30(56(50,51)52)31(20)32(28)38-36-22-5-1-18(2-6-22)33(40)34-21-8-10-23(11-9-21)35-37-24-7-3-19-13-25(53(41,42)43)16-29(27(19)15-24)55(47,48)49/h1-17,35,37,39H,(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/p-2/b38-36+
• InChIKey: ILAPPLQGODLPBH-BSKJHSHCSA-L
• XLogP: 5.11
• TPSA: 321.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	841.84
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate?

The IUPAC name of 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate (CID 158730491) is 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate.

What is the SMILES notation for 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate?

The canonical SMILES for 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate is O=C(Nc1ccc(NNc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c3c2)cc1)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)[O-])c23)cc1.

What is the InChIKey of 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate?

The InChIKey is ILAPPLQGODLPBH-BSKJHSHCSA-L. The full InChI is InChI=1S/C33H25N5O14S4/c39-28-12-4-20-14-26(54(44,45)46)17-30(56(50,51)52)31(20)32(28)38-36-22-5-1-18(2-6-22)33(40)34-21-8-10-23(11-9-21)35-37-24-7-3-19-13-25(53(41,42)43)16-29(27(19)15-24)55(47,48)49/h1-17,35,37,39H,(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/p-2/b38-36+.

What are the key properties of 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate?

7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 841.84 g/mol, XLogP of 5.11, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 158730491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).