5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid

C36H30N10O14S3 — CID 89211151

About 5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 89211151) has the molecular formula C36H30N10O14S3 and a molecular weight of 922.89 g/mol. Its IUPAC name is 5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 89211151
• Molecular Formula: C36H30N10O14S3
• Molecular Weight: 922.89 g/mol
• Exact Mass: 922.11
• IUPAC Name: 5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
• SMILES: CN(CCO)c1nc(Nc2ccc(/N=N/c3cc(C(=O)O)cc(C(=O)O)c3)cc2)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2)n1
• InChI: InChI=1S/C36H30N10O14S3/c1-46(10-11-47)36-40-34(37-21-2-6-23(7-3-21)42-44-25-13-19(32(48)49)12-20(14-25)33(50)51)39-35(41-36)38-22-4-8-24(9-5-22)43-45-26-15-28-29(30(16-26)62(55,56)57)17-27(61(52,53)54)18-31(28)63(58,59)60/h2-9,12-18,47H,10-11H2,1H3,(H,48,49)(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,37,38,39,40,41)/b44-42+,45-43+
• InChIKey: NVCRTDPDJDXPHI-NIOMPGPNSA-N
• XLogP: 5.91
• TPSA: 373.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	922.89
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid (CID 89211151) is 5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid is CN(CCO)c1nc(Nc2ccc(/N=N/c3cc(C(=O)O)cc(C(=O)O)c3)cc2)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2)n1.

What is the InChIKey of 5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?

The InChIKey is NVCRTDPDJDXPHI-NIOMPGPNSA-N. The full InChI is InChI=1S/C36H30N10O14S3/c1-46(10-11-47)36-40-34(37-21-2-6-23(7-3-21)42-44-25-13-19(32(48)49)12-20(14-25)33(50)51)39-35(41-36)38-22-4-8-24(9-5-22)43-45-26-15-28-29(30(16-26)62(55,56)57)17-27(61(52,53)54)18-31(28)63(58,59)60/h2-9,12-18,47H,10-11H2,1H3,(H,48,49)(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,37,38,39,40,41)/b44-42+,45-43+.

What are the key properties of 5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?

5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 922.89 g/mol, XLogP of 5.91, 16 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 89211151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).