5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C28H23ClFN7O10S3 — CID 136504341

About 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136504341) has the molecular formula C28H23ClFN7O10S3 and a molecular weight of 768.18 g/mol. Its IUPAC name is 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136504341
• Molecular Formula: C28H23ClFN7O10S3
• Molecular Weight: 768.18 g/mol
• Exact Mass: 767.03
• IUPAC Name: 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: CCN(c1cccc(C)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(F)cc4S(=O)(=O)O)c(O)c23)n1
• InChI: InChI=1S/C28H23ClFN7O10S3/c1-3-37(17-6-4-5-14(2)9-17)28-33-26(29)32-27(34-28)31-20-13-18(48(39,40)41)10-15-11-22(50(45,46)47)24(25(38)23(15)20)36-35-19-8-7-16(30)12-21(19)49(42,43)44/h4-13,38H,3H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,31,32,33,34)/b36-35+
• InChIKey: PIXXZTVXYRAETR-ULDVOPSXSA-N
• XLogP: 5.89
• TPSA: 262.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.18
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 136504341) is 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is CCN(c1cccc(C)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(F)cc4S(=O)(=O)O)c(O)c23)n1.

What is the InChIKey of 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is PIXXZTVXYRAETR-ULDVOPSXSA-N. The full InChI is InChI=1S/C28H23ClFN7O10S3/c1-3-37(17-6-4-5-14(2)9-17)28-33-26(29)32-27(34-28)31-20-13-18(48(39,40)41)10-15-11-22(50(45,46)47)24(25(38)23(15)20)36-35-19-8-7-16(30)12-21(19)49(42,43)44/h4-13,38H,3H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,31,32,33,34)/b36-35+.

What are the key properties of 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 768.18 g/mol, XLogP of 5.89, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136504341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).