2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid

C45H38N12O8S2 — CID 158552960

About 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid

2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 158552960) has the molecular formula C45H38N12O8S2 and a molecular weight of 939.01 g/mol. Its IUPAC name is 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid
• PubChem CID: 158552960
• Molecular Formula: C45H38N12O8S2
• Molecular Weight: 939.01 g/mol
• Exact Mass: 938.24
• IUPAC Name: 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid
• SMILES: Cc1cc(Cc2nc(Cc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4S(=O)(=O)O)c(C)c3)nc(NCC(=O)O)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C45H38N12O8S2/c1-28-22-30(8-19-38(28)55-53-34-12-10-33(11-13-34)51-52-35-14-17-37(18-15-35)66(60,61)62)24-42-47-43(49-45(48-42)46-27-44(58)59)25-31-9-20-39(29(2)23-31)56-57-40-21-16-36(26-41(40)67(63,64)65)54-50-32-6-4-3-5-7-32/h3-23,26H,24-25,27H2,1-2H3,(H,58,59)(H,60,61,62)(H,63,64,65)(H,46,47,48,49)/b52-51+,54-50+,55-53+,57-56+
• InChIKey: LDTSZEMOIQYNAP-SQIFWCHQSA-N
• XLogP: 11.32
• TPSA: 295.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.01
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid?

The IUPAC name of 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid (CID 158552960) is 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid is Cc1cc(Cc2nc(Cc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4S(=O)(=O)O)c(C)c3)nc(NCC(=O)O)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1.

What is the InChIKey of 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid?

The InChIKey is LDTSZEMOIQYNAP-SQIFWCHQSA-N. The full InChI is InChI=1S/C45H38N12O8S2/c1-28-22-30(8-19-38(28)55-53-34-12-10-33(11-13-34)51-52-35-14-17-37(18-15-35)66(60,61)62)24-42-47-43(49-45(48-42)46-27-44(58)59)25-31-9-20-39(29(2)23-31)56-57-40-21-16-36(26-41(40)67(63,64)65)54-50-32-6-4-3-5-7-32/h3-23,26H,24-25,27H2,1-2H3,(H,58,59)(H,60,61,62)(H,63,64,65)(H,46,47,48,49)/b52-51+,54-50+,55-53+,57-56+.

What are the key properties of 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid?

2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 939.01 g/mol, XLogP of 11.32, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 158552960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).