4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C33H27ClN10O16S5 — CID 137271500

About 4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 137271500) has the molecular formula C33H27ClN10O16S5 and a molecular weight of 1015.42 g/mol. Its IUPAC name is 4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 137271500
• Molecular Formula: C33H27ClN10O16S5
• Molecular Weight: 1015.42 g/mol
• Exact Mass: 1013.99
• IUPAC Name: 4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(/N=c4\nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5C)[nH]4)ccc3S(=O)(=O)O)c(N)c2c1O
• InChI: InChI=1S/C33H27ClN10O16S5/c1-14-9-18(61(46,47)48)4-6-20(14)37-33-39-31(34)38-32(40-33)36-17-3-8-23(63(52,53)54)22(13-17)42-43-28-24(64(55,56)57)11-16-12-25(65(58,59)60)29(30(45)26(16)27(28)35)44-41-21-7-5-19(10-15(21)2)62(49,50)51/h3-13,45H,35H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,36,37,38,39,40)/b43-42+,44-41+
• InChIKey: MLVDNWCWMOFLQN-DEDZDDKGSA-N
• XLogP: 5.56
• TPSA: 433.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.42
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 137271500) is 4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is Cc1cc(S(=O)(=O)O)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(/N=c4\nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5C)[nH]4)ccc3S(=O)(=O)O)c(N)c2c1O.

What is the InChIKey of 4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is MLVDNWCWMOFLQN-DEDZDDKGSA-N. The full InChI is InChI=1S/C33H27ClN10O16S5/c1-14-9-18(61(46,47)48)4-6-20(14)37-33-39-31(34)38-32(40-33)36-17-3-8-23(63(52,53)54)22(13-17)42-43-28-24(64(55,56)57)11-16-12-25(65(58,59)60)29(30(45)26(16)27(28)35)44-41-21-7-5-19(10-15(21)2)62(49,50)51/h3-13,45H,35H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,36,37,38,39,40)/b43-42+,44-41+.

What are the key properties of 4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 1015.42 g/mol, XLogP of 5.56, 12 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 137271500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).