4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C23H22ClN9O11S3 — CID 165366329

About 4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 165366329) has the molecular formula C23H22ClN9O11S3 and a molecular weight of 732.13 g/mol. Its IUPAC name is 4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 165366329
• Molecular Formula: C23H22ClN9O11S3
• Molecular Weight: 732.13 g/mol
• Exact Mass: 731.03
• IUPAC Name: 4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: CNCC(=O)N(C)c1nc(Cl)nc(Nc2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3N)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C23H22ClN9O11S3/c1-26-9-17(35)33(2)23-29-21(24)28-22(30-23)27-11-3-4-13(15(7-11)46(39,40)41)31-32-20-16(47(42,43)44)6-10-5-12(45(36,37)38)8-14(34)18(10)19(20)25/h3-8,26,34H,9,25H2,1-2H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,27,28,29,30)/b32-31+
• InChIKey: VUSRMHHXWXFULF-QNEJGDQOSA-N
• XLogP: 2.05
• TPSA: 317.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.13
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 165366329) is 4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is CNCC(=O)N(C)c1nc(Cl)nc(Nc2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3N)c(S(=O)(=O)O)c2)n1.

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

The InChIKey is VUSRMHHXWXFULF-QNEJGDQOSA-N. The full InChI is InChI=1S/C23H22ClN9O11S3/c1-26-9-17(35)33(2)23-29-21(24)28-22(30-23)27-11-3-4-13(15(7-11)46(39,40)41)31-32-20-16(47(42,43)44)6-10-5-12(45(36,37)38)8-14(34)18(10)19(20)25/h3-8,26,34H,9,25H2,1-2H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,27,28,29,30)/b32-31+.

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

4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 732.13 g/mol, XLogP of 2.05, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[4-[[4-chloro-6-[methyl-[2-(methylamino)acetyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 165366329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).