4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid

C40H36N10O17S4 — CID 136705080

About 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid

4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136705080) has the molecular formula C40H36N10O17S4 and a molecular weight of 1057.05 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 136705080
• Molecular Formula: C40H36N10O17S4
• Molecular Weight: 1057.05 g/mol
• Exact Mass: 1056.11
• IUPAC Name: 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: COc1ccc(S(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3n/c(=N/CCO)[nH]/c(=N/c4cc(C)c(/N=N/c5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(O)c56)cc4OC)[nH]3)ccc2c1O
• InChI: InChI=1S/C40H36N10O17S4/c1-19-10-28(33(67-3)18-27(19)47-49-30-16-24(69(57,58)59)12-21-13-25(70(60,61)62)17-31(52)35(21)30)43-40-45-38(41-8-9-51)44-39(46-40)42-22-4-6-26-20(11-22)14-34(71(63,64)65)36(37(26)53)50-48-29-15-23(68(54,55)56)5-7-32(29)66-2/h4-7,10-18,51-53H,8-9H2,1-3H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,41,42,43,44,45,46)/b49-47+,50-48+
• InChIKey: UIDCWNXUVWKOSK-RYZURTRPSA-N
• XLogP: 5.47
• TPSA: 427.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1057.05
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136705080) is 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is COc1ccc(S(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3n/c(=N/CCO)[nH]/c(=N/c4cc(C)c(/N=N/c5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(O)c56)cc4OC)[nH]3)ccc2c1O.

What is the InChIKey of 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is UIDCWNXUVWKOSK-RYZURTRPSA-N. The full InChI is InChI=1S/C40H36N10O17S4/c1-19-10-28(33(67-3)18-27(19)47-49-30-16-24(69(57,58)59)12-21-13-25(70(60,61)62)17-31(52)35(21)30)43-40-45-38(41-8-9-51)44-39(46-40)42-22-4-6-26-20(11-22)14-34(71(63,64)65)36(37(26)53)50-48-29-15-23(68(54,55)56)5-7-32(29)66-2/h4-7,10-18,51-53H,8-9H2,1-3H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,41,42,43,44,45,46)/b49-47+,50-48+.

What are the key properties of 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?

4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 1057.05 g/mol, XLogP of 5.47, 15 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[[4-[[4-(2-hydroxyethylimino)-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1H-1,3,5-triazin-2-ylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136705080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).