2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron

C54H38Cl2Cr2N14O18S4+2 — CID 131954743

About 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron

2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron (PubChem CID 131954743) has the molecular formula C54H38Cl2Cr2N14O18S4+2 and a molecular weight of 1474.14 g/mol. Its IUPAC name is 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron.

Molecular Properties

• Compound Name: 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron
• PubChem CID: 131954743
• Molecular Formula: C54H38Cl2Cr2N14O18S4+2
• Molecular Weight: 1474.14 g/mol
• Exact Mass: 1471.95
• IUPAC Name: 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron
• SMILES: O=C(O)c1ccccc1N=Nc1ccc2c(O)c(Nc3nc(Cl)nc(Nc4ccc(/C=C/c5ccc(Nc6nc(Cl)nc(Nc7c(S(=O)(=O)O)cc8cc(/N=N\c9ccccc9C(=O)O)ccc8c7O)n6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)n3)c(S(=O)(=O)O)cc2c1.[Cr].[Cr].[H+].[H+]
• InChI: InChI=1S/C54H36Cl2N14O18S4.2Cr/c55-49-61-51(65-53(63-49)59-43-41(91(83,84)85)21-27-19-31(15-17-33(27)45(43)71)67-69-37-7-3-1-5-35(37)47(73)74)57-29-13-11-25(39(23-29)89(77,78)79)9-10-26-12-14-30(24-40(26)90(80,81)82)58-52-62-50(56)64-54(66-52)60-44-42(92(86,87)88)22-28-20-32(16-18-34(28)46(44)72)68-70-38-8-4-2-6-36(38)48(75)76;;/h1-24,71-72H,(H,73,74)(H,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H2,57,59,61,63,65)(H2,58,60,62,64,66);;/p+2/b10-9+,69-67-,70-68?
• InChIKey: QRKJKMPPHLHUBK-HJKZAWPZSA-P
• XLogP: 11.66
• TPSA: 507.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1474.14
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron?

The IUPAC name of 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron (CID 131954743) is 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron.

What is the SMILES notation for 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron?

The canonical SMILES for 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron is O=C(O)c1ccccc1N=Nc1ccc2c(O)c(Nc3nc(Cl)nc(Nc4ccc(/C=C/c5ccc(Nc6nc(Cl)nc(Nc7c(S(=O)(=O)O)cc8cc(/N=N\c9ccccc9C(=O)O)ccc8c7O)n6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)n3)c(S(=O)(=O)O)cc2c1.[Cr].[Cr].[H+].[H+].

What is the InChIKey of 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron?

The InChIKey is QRKJKMPPHLHUBK-HJKZAWPZSA-P. The full InChI is InChI=1S/C54H36Cl2N14O18S4.2Cr/c55-49-61-51(65-53(63-49)59-43-41(91(83,84)85)21-27-19-31(15-17-33(27)45(43)71)67-69-37-7-3-1-5-35(37)47(73)74)57-29-13-11-25(39(23-29)89(77,78)79)9-10-26-12-14-30(24-40(26)90(80,81)82)58-52-62-50(56)64-54(66-52)60-44-42(92(86,87)88)22-28-20-32(16-18-34(28)46(44)72)68-70-38-8-4-2-6-36(38)48(75)76;;/h1-24,71-72H,(H,73,74)(H,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H2,57,59,61,63,65)(H2,58,60,62,64,66);;/p+2/b10-9+,69-67-,70-68?;;.

What are the key properties of 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron?

2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron has a molecular weight of 1474.14 g/mol, XLogP of 11.66, 20 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[4-[4-[(E)-2-[4-[[4-[[6-[(2-carboxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]benzoic acid;chromium;hydron is sourced from PubChem (CID 131954743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).