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

C23H14Cl2N6O10S3 — CID 135466409

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

2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 135466409) has the molecular formula C23H14Cl2N6O10S3 and a molecular weight of 701.50 g/mol. Its IUPAC name is 2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 135466409
• Molecular Formula: C23H14Cl2N6O10S3
• Molecular Weight: 701.50 g/mol
• Exact Mass: 699.93
• IUPAC Name: 2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: O=S(=O)(O)c1cc2cc(Nc3nc(Cl)nc(Cl)n3)ccc2c(O)c1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
• InChI: InChI=1S/C23H14Cl2N6O10S3/c24-21-27-22(25)29-23(28-21)26-11-4-5-12-10(8-11)9-17(43(36,37)38)18(19(12)32)31-30-15-7-6-13-14(20(15)44(39,40)41)2-1-3-16(13)42(33,34)35/h1-9,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,26,27,28,29)/b31-30+
• InChIKey: SNBKMJRQHBEAFI-NVQSTNCTSA-N
• XLogP: 5.09
• TPSA: 258.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.50
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	5
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 135466409) is 2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

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

The canonical SMILES for 2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is O=S(=O)(O)c1cc2cc(Nc3nc(Cl)nc(Cl)n3)ccc2c(O)c1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O.

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

The InChIKey is SNBKMJRQHBEAFI-NVQSTNCTSA-N. The full InChI is InChI=1S/C23H14Cl2N6O10S3/c24-21-27-22(25)29-23(28-21)26-11-4-5-12-10(8-11)9-17(43(36,37)38)18(19(12)32)31-30-15-7-6-13-14(20(15)44(39,40)41)2-1-3-16(13)42(33,34)35/h1-9,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,26,27,28,29)/b31-30+.

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

2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 701.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 135466409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).