4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C34H28ClN11O21S6 — CID 136935429

About 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136935429) has the molecular formula C34H28ClN11O21S6 and a molecular weight of 1154.51 g/mol. Its IUPAC name is 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136935429
• Molecular Formula: C34H28ClN11O21S6
• Molecular Weight: 1154.51 g/mol
• Exact Mass: 1152.95
• IUPAC Name: 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: NC(=O)c1cccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(Nc5nc(Cl)nc(Nc6ccc(S(=O)(=O)CCOOS(=O)(=O)O)cc6)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)c(O)c3c2N)c1
• InChI: InChI=1S/C34H28ClN11O21S6/c35-32-40-33(38-17-4-6-19(7-5-17)68(49,50)9-8-66-67-73(63,64)65)42-34(41-32)39-20-13-21(23(70(54,55)56)14-22(20)69(51,52)53)44-46-29-25(72(60,61)62)12-16-11-24(71(57,58)59)28(27(36)26(16)30(29)47)45-43-18-3-1-2-15(10-18)31(37)48/h1-7,10-14,47H,8-9,36H2,(H2,37,48)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,38,39,40,41,42)/b45-43+,46-44+
• InChIKey: FCKZUMAUMRWTHX-MWOVFPFUSA-N
• XLogP: 3.89
• TPSA: 525.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.51
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 136935429) is 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is NC(=O)c1cccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(Nc5nc(Cl)nc(Nc6ccc(S(=O)(=O)CCOOS(=O)(=O)O)cc6)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)c(O)c3c2N)c1.

What is the InChIKey of 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is FCKZUMAUMRWTHX-MWOVFPFUSA-N. The full InChI is InChI=1S/C34H28ClN11O21S6/c35-32-40-33(38-17-4-6-19(7-5-17)68(49,50)9-8-66-67-73(63,64)65)42-34(41-32)39-20-13-21(23(70(54,55)56)14-22(20)69(51,52)53)44-46-29-25(72(60,61)62)12-16-11-24(71(57,58)59)28(27(36)26(16)30(29)47)45-43-18-3-1-2-15(10-18)31(37)48/h1-7,10-14,47H,8-9,36H2,(H2,37,48)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,38,39,40,41,42)/b45-43+,46-44+.

What are the key properties of 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1154.51 g/mol, XLogP of 3.89, 19 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136935429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).