4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid

C34H36N10O7S — CID 58773737

About 4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid

4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (PubChem CID 58773737) has the molecular formula C34H36N10O7S and a molecular weight of 728.79 g/mol. Its IUPAC name is 4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 58773737
• Molecular Formula: C34H36N10O7S
• Molecular Weight: 728.79 g/mol
• Exact Mass: 728.25
• IUPAC Name: 4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(C)cc2)ccc1Nc1nc(Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2OC)nc(N(CCO)CCO)n1
• InChI: InChI=1S/C34H36N10O7S/c1-22-4-6-23(7-5-22)40-42-25-10-14-28(30(20-25)50-2)35-32-37-33(39-34(38-32)44(16-18-45)17-19-46)36-29-15-11-26(21-31(29)51-3)43-41-24-8-12-27(13-9-24)52(47,48)49/h4-15,20-21,45-46H,16-19H2,1-3H3,(H,47,48,49)(H2,35,36,37,38,39)/b42-40+,43-41+
• InChIKey: VYPZEVNAWYEAAL-IZRQRQPJSA-N
• XLogP: 6.55
• TPSA: 228.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.79
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (CID 58773737) is 4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2ccc(C)cc2)ccc1Nc1nc(Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2OC)nc(N(CCO)CCO)n1.

What is the InChIKey of 4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?

The InChIKey is VYPZEVNAWYEAAL-IZRQRQPJSA-N. The full InChI is InChI=1S/C34H36N10O7S/c1-22-4-6-23(7-5-22)40-42-25-10-14-28(30(20-25)50-2)35-32-37-33(39-34(38-32)44(16-18-45)17-19-46)36-29-15-11-26(21-31(29)51-3)43-41-24-8-12-27(13-9-24)52(47,48)49/h4-15,20-21,45-46H,16-19H2,1-3H3,(H,47,48,49)(H2,35,36,37,38,39)/b42-40+,43-41+.

What are the key properties of 4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?

4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 728.79 g/mol, XLogP of 6.55, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 58773737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).