[3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid

C30H29ClN10O16S5 — CID 158719688

About [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid

[3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid (PubChem CID 158719688) has the molecular formula C30H29ClN10O16S5 and a molecular weight of 981.40 g/mol. Its IUPAC name is [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid
• PubChem CID: 158719688
• Molecular Formula: C30H29ClN10O16S5
• Molecular Weight: 981.40 g/mol
• Exact Mass: 980.01
• IUPAC Name: [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid
• SMILES: COS(=O)(=O)c1ccc(CS(=O)(=O)O)cc1/N=N/c1c(CS(=O)(=O)O)cc2cc(S(=O)(=O)OC)c(/N=N/c3cc(Nc4nc(N)nc(Cl)n4)ccc3CS(=O)(=O)O)c(O)c2c1N
• InChI: InChI=1S/C30H29ClN10O16S5/c1-56-61(52,53)21-6-3-14(11-58(43,44)45)7-20(21)39-40-25-17(13-60(49,50)51)8-16-9-22(62(54,55)57-2)26(27(42)23(16)24(25)32)41-38-19-10-18(5-4-15(19)12-59(46,47)48)34-30-36-28(31)35-29(33)37-30/h3-10,42H,11-13,32H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,33,34,35,36,37)/b40-39+,41-38+
• InChIKey: IJTHMNIZDPOQRD-SQYMYULGSA-N
• XLogP: 3.96
• TPSA: 422.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.40
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid?

The IUPAC name of [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid (CID 158719688) is [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid.

What is the SMILES notation for [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid?

The canonical SMILES for [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid is COS(=O)(=O)c1ccc(CS(=O)(=O)O)cc1/N=N/c1c(CS(=O)(=O)O)cc2cc(S(=O)(=O)OC)c(/N=N/c3cc(Nc4nc(N)nc(Cl)n4)ccc3CS(=O)(=O)O)c(O)c2c1N.

What is the InChIKey of [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid?

The InChIKey is IJTHMNIZDPOQRD-SQYMYULGSA-N. The full InChI is InChI=1S/C30H29ClN10O16S5/c1-56-61(52,53)21-6-3-14(11-58(43,44)45)7-20(21)39-40-25-17(13-60(49,50)51)8-16-9-22(62(54,55)57-2)26(27(42)23(16)24(25)32)41-38-19-10-18(5-4-15(19)12-59(46,47)48)34-30-36-28(31)35-29(33)37-30/h3-10,42H,11-13,32H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,33,34,35,36,37)/b40-39+,41-38+.

What are the key properties of [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid?

[3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid has a molecular weight of 981.40 g/mol, XLogP of 3.96, 16 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-amino-7-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sulfomethyl)phenyl]diazenyl]-8-hydroxy-6-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-4-methoxysulfonylphenyl]methanesulfonic acid is sourced from PubChem (CID 158719688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).