pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid

C38H28Cl2N14Na5O18S5+5 — CID 165360487

About pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid

pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid (PubChem CID 165360487) has the molecular formula C38H28Cl2N14Na5O18S5+5 and a molecular weight of 1314.91 g/mol. Its IUPAC name is pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid.

Molecular Properties

• Compound Name: pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid
• PubChem CID: 165360487
• Molecular Formula: C38H28Cl2N14Na5O18S5+5
• Molecular Weight: 1314.91 g/mol
• Exact Mass: 1312.91
• IUPAC Name: pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid
• SMILES: O=C(O)c1cc(S(=O)(=O)O)ccc1/N=N/C(/N=N/c1cc(S(=O)(=O)O)cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)c(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)O)c5)n4)cc3S(=O)(=O)O)n2)c1O)c1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H28Cl2N14O18S5.5Na/c39-33-45-35(41-18-7-4-8-19(11-18)73(58,59)60)49-36(46-33)42-24-15-29(77(70,71)72)25(16-28(24)76(67,68)69)43-37-47-34(40)48-38(50-37)44-26-13-21(75(64,65)66)14-27(30(26)55)52-54-31(17-5-2-1-3-6-17)53-51-23-10-9-20(74(61,62)63)12-22(23)32(56)57;;;;;/h1-16,31,55H,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,41,42,45,46,49)(H2,43,44,47,48,50);;;;;/q;5*+1/b53-51+,54-52+
• InChIKey: KPVYJUCUCAQORR-ZCEKDHKWSA-N
• XLogP: -8.44
• TPSA: 504.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.91
LogP ≤ 5	-8.44
H-Bond Donors ≤ 5	11
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid?

The IUPAC name of pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid (CID 165360487) is pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid.

What is the SMILES notation for pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid?

The canonical SMILES for pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid is O=C(O)c1cc(S(=O)(=O)O)ccc1/N=N/C(/N=N/c1cc(S(=O)(=O)O)cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)c(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)O)c5)n4)cc3S(=O)(=O)O)n2)c1O)c1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid?

The InChIKey is KPVYJUCUCAQORR-ZCEKDHKWSA-N. The full InChI is InChI=1S/C38H28Cl2N14O18S5.5Na/c39-33-45-35(41-18-7-4-8-19(11-18)73(58,59)60)49-36(46-33)42-24-15-29(77(70,71)72)25(16-28(24)76(67,68)69)43-37-47-34(40)48-38(50-37)44-26-13-21(75(64,65)66)14-27(30(26)55)52-54-31(17-5-2-1-3-6-17)53-51-23-10-9-20(74(61,62)63)12-22(23)32(56)57;;;;;/h1-16,31,55H,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,41,42,45,46,49)(H2,43,44,47,48,50);;;;;/q;5*+1/b53-51+,54-52+;;;;;.

What are the key properties of pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid?

pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid has a molecular weight of 1314.91 g/mol, XLogP of -8.44, 19 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;2-[[[[3-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-5-sulfobenzoic acid is sourced from PubChem (CID 165360487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).