disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate

C19H11Cl2N7Na2O6S2 — CID 102389678

About disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate

disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate (PubChem CID 102389678) has the molecular formula C19H11Cl2N7Na2O6S2 and a molecular weight of 614.36 g/mol. Its IUPAC name is disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate
• PubChem CID: 102389678
• Molecular Formula: C19H11Cl2N7Na2O6S2
• Molecular Weight: 614.36 g/mol
• Exact Mass: 612.94
• IUPAC Name: disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate
• SMILES: O=S(=O)([O-])c1cc(/N=N/c2nc(Cl)nc(Cl)n2)c2cc(NNc3ccccc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
• InChI: InChI=1S/C19H13Cl2N7O6S2.2Na/c20-17-22-18(21)24-19(23-17)28-26-14-8-12(35(29,30)31)6-10-7-16(36(32,33)34)15(9-13(10)14)27-25-11-4-2-1-3-5-11;;/h1-9,25,27H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b28-26+
• InChIKey: WMWMOALOYICDGE-ZUUFXJLRSA-L
• XLogP: -2.00
• TPSA: 201.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.36
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate?

The IUPAC name of disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate (CID 102389678) is disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate.

What is the SMILES notation for disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate?

The canonical SMILES for disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate is O=S(=O)([O-])c1cc(/N=N/c2nc(Cl)nc(Cl)n2)c2cc(NNc3ccccc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].

What is the InChIKey of disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate?

The InChIKey is WMWMOALOYICDGE-ZUUFXJLRSA-L. The full InChI is InChI=1S/C19H13Cl2N7O6S2.2Na/c20-17-22-18(21)24-19(23-17)28-26-14-8-12(35(29,30)31)6-10-7-16(36(32,33)34)15(9-13(10)14)27-25-11-4-2-1-3-5-11;;/h1-9,25,27H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b28-26+;;.

What are the key properties of disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate?

disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate has a molecular weight of 614.36 g/mol, XLogP of -2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)diazenyl]-3-(2-phenylhydrazinyl)naphthalene-2,7-disulfonate is sourced from PubChem (CID 102389678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).