(6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid

C42H33Cl2N15O13S4 — CID 11970681

About (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid

(6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid (PubChem CID 11970681) has the molecular formula C42H33Cl2N15O13S4 and a molecular weight of 1154.99 g/mol. Its IUPAC name is (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid
• PubChem CID: 11970681
• Molecular Formula: C42H33Cl2N15O13S4
• Molecular Weight: 1154.99 g/mol
• Exact Mass: 1153.06
• IUPAC Name: (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid
• SMILES: Cc1ccccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4c(c3N)C(=O)/C(=N\Nc3cc(Nc5nc(Cl)nc(Nc6ccccc6C)n5)ccc3S(=O)(=O)O)C(S(=O)(=O)O)=C4)c2)n1
• InChI: InChI=1S/C42H33Cl2N15O13S4/c1-19-7-3-5-9-24(19)48-41-52-37(43)50-39(54-41)46-22-11-13-28(73(61,62)63)26(17-22)56-58-34-30(75(67,68)69)15-21-16-31(76(70,71)72)35(36(60)32(21)33(34)45)59-57-27-18-23(12-14-29(27)74(64,65)66)47-40-51-38(44)53-42(55-40)49-25-10-6-4-8-20(25)2/h3-18,57H,45H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,46,48,50,52,54)(H2,47,49,51,53,55)/b58-56+,59-35-
• InChIKey: IUJIZHZWGWRVPV-LFMGVVHISA-N
• XLogP: 7.59
• TPSA: 435.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1154.99
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid?

The IUPAC name of (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid (CID 11970681) is (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid.

What is the SMILES notation for (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid?

The canonical SMILES for (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid is Cc1ccccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4c(c3N)C(=O)/C(=N\Nc3cc(Nc5nc(Cl)nc(Nc6ccccc6C)n5)ccc3S(=O)(=O)O)C(S(=O)(=O)O)=C4)c2)n1.

What is the InChIKey of (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid?

The InChIKey is IUJIZHZWGWRVPV-LFMGVVHISA-N. The full InChI is InChI=1S/C42H33Cl2N15O13S4/c1-19-7-3-5-9-24(19)48-41-52-37(43)50-39(54-41)46-22-11-13-28(73(61,62)63)26(17-22)56-58-34-30(75(67,68)69)15-21-16-31(76(70,71)72)35(36(60)32(21)33(34)45)59-57-27-18-23(12-14-29(27)74(64,65)66)47-40-51-38(44)53-42(55-40)49-25-10-6-4-8-20(25)2/h3-18,57H,45H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,46,48,50,52,54)(H2,47,49,51,53,55)/b58-56+,59-35-.

What are the key properties of (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid?

(6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 1154.99 g/mol, XLogP of 7.59, 16 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 11970681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).