tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate

C23H10Cl2N6Na4O13S4 — CID 101285665

About tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate

tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 101285665) has the molecular formula C23H10Cl2N6Na4O13S4 and a molecular weight of 869.50 g/mol. Its IUPAC name is tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 101285665
• Molecular Formula: C23H10Cl2N6Na4O13S4
• Molecular Weight: 869.50 g/mol
• Exact Mass: 867.82
• IUPAC Name: tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c(/N=N/c3ccc4c(S(=O)(=O)[O-])cccc4c3S(=O)(=O)O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C23H14Cl2N6O13S4.4Na/c24-21-27-22(25)29-23(28-21)26-14-8-10(45(33,34)35)6-9-7-16(47(39,40)41)18(19(32)17(9)14)31-30-13-5-4-11-12(20(13)48(42,43)44)2-1-3-15(11)46(36,37)38;;;;/h1-8,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,26,27,28,29);;;;/q;4*+1/p-4/b31-30+
• InChIKey: PEQIOKZLSKEMTD-LRWJMIFLSA-J
• XLogP: -9.31
• TPSA: 324.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.50
LogP ≤ 5	-9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate (CID 101285665) is tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate is O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c(/N=N/c3ccc4c(S(=O)(=O)[O-])cccc4c3S(=O)(=O)O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is PEQIOKZLSKEMTD-LRWJMIFLSA-J. The full InChI is InChI=1S/C23H14Cl2N6O13S4.4Na/c24-21-27-22(25)29-23(28-21)26-14-8-10(45(33,34)35)6-9-7-16(47(39,40)41)18(19(32)17(9)14)31-30-13-5-4-11-12(20(13)48(42,43)44)2-1-3-15(11)46(36,37)38;;;;/h1-8,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,26,27,28,29);;;;/q;4*+1/p-4/b31-30+;;;;.

What are the key properties of tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 869.50 g/mol, XLogP of -9.31, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 101285665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).