7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid

C40H34N11O15S4+ — CID 157355096

About 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid

7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid (PubChem CID 157355096) has the molecular formula C40H34N11O15S4+ and a molecular weight of 1037.04 g/mol. Its IUPAC name is 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
• PubChem CID: 157355096
• Molecular Formula: C40H34N11O15S4+
• Molecular Weight: 1037.04 g/mol
• Exact Mass: 1036.11
• IUPAC Name: 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
• SMILES: CNc1ccc(/N=N/c2cc3c(S(=O)(=O)O)cc(OS(=O)O)cc3cc2S(=O)(=O)O)c(NC(C)=O)c1.O=C(O)c1ccc[n+](-c2ncnc(Nc3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)n2)c1
• InChI: InChI=1S/C21H15N7O5S.C19H18N4O10S3/c29-19(30)14-2-1-11-28(12-14)21-23-13-22-20(25-21)24-15-3-5-16(6-4-15)26-27-17-7-9-18(10-8-17)34(31,32)33;1-10(24)21-16-7-12(20-2)3-4-15(16)22-23-17-9-14-11(6-19(17)36(30,31)32)5-13(33-34(25)26)8-18(14)35(27,28)29/h1-13H,(H2-,22,23,24,25,27,29,30,31,32,33);3-9,20H,1-2H3,(H,21,24)(H,25,26)(H,27,28,29)(H,30,31,32)/p+1/b;23-22+
• InChIKey: BHZIWEUOKLUNDH-GVKDPJEDSA-O
• XLogP: 6.52
• TPSA: 392.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1037.04
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

The IUPAC name of 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid (CID 157355096) is 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid.

What is the SMILES notation for 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

The canonical SMILES for 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid is CNc1ccc(/N=N/c2cc3c(S(=O)(=O)O)cc(OS(=O)O)cc3cc2S(=O)(=O)O)c(NC(C)=O)c1.O=C(O)c1ccc[n+](-c2ncnc(Nc3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)n2)c1.

What is the InChIKey of 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

The InChIKey is BHZIWEUOKLUNDH-GVKDPJEDSA-O. The full InChI is InChI=1S/C21H15N7O5S.C19H18N4O10S3/c29-19(30)14-2-1-11-28(12-14)21-23-13-22-20(25-21)24-15-3-5-16(6-4-15)26-27-17-7-9-18(10-8-17)34(31,32)33;1-10(24)21-16-7-12(20-2)3-4-15(16)22-23-17-9-14-11(6-19(17)36(30,31)32)5-13(33-34(25)26)8-18(14)35(27,28)29/h1-13H,(H2-,22,23,24,25,27,29,30,31,32,33);3-9,20H,1-2H3,(H,21,24)(H,25,26)(H,27,28,29)(H,30,31,32)/p+1/b;23-22+.

What are the key properties of 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 1037.04 g/mol, XLogP of 6.52, 15 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 157355096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).