6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C37H36ClN11O13S4 — CID 136988070

About 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136988070) has the molecular formula C37H36ClN11O13S4 and a molecular weight of 1006.48 g/mol. Its IUPAC name is 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 136988070
• Molecular Formula: C37H36ClN11O13S4
• Molecular Weight: 1006.48 g/mol
• Exact Mass: 1005.11
• IUPAC Name: 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)c(S(=O)(=O)O)c2)c(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)n2)c1
• InChI: InChI=1S/C37H36ClN11O13S4/c1-3-49(4-2)24-9-14-28(30(19-24)41-37-43-35(38)42-36(44-37)40-22-6-10-25(11-7-22)63(51,52)16-15-62-66(59,60)61)46-45-23-8-13-29(32(18-23)65(56,57)58)47-48-34-27(39)12-5-21-17-26(64(53,54)55)20-31(50)33(21)34/h5-14,17-20,50H,3-4,15-16,39H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,40,41,42,43,44)/b46-45+,48-47+
• InChIKey: KAKUMTUKDQCTPQ-RWQOEDTISA-N
• XLogP: 7.22
• TPSA: 368.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1006.48
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 136988070) is 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)c(S(=O)(=O)O)c2)c(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)n2)c1.

What is the InChIKey of 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is KAKUMTUKDQCTPQ-RWQOEDTISA-N. The full InChI is InChI=1S/C37H36ClN11O13S4/c1-3-49(4-2)24-9-14-28(30(19-24)41-37-43-35(38)42-36(44-37)40-22-6-10-25(11-7-22)63(51,52)16-15-62-66(59,60)61)46-45-23-8-13-29(32(18-23)65(56,57)58)47-48-34-27(39)12-5-21-17-26(64(53,54)55)20-31(50)33(21)34/h5-14,17-20,50H,3-4,15-16,39H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,40,41,42,43,44)/b46-45+,48-47+.

What are the key properties of 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 1006.48 g/mol, XLogP of 7.22, 18 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[[4-[[2-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136988070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).