3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

C44H32Cl2N10O10S4 — CID 90086696

About 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 90086696) has the molecular formula C44H32Cl2N10O10S4 and a molecular weight of 1059.97 g/mol. Its IUPAC name is 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 90086696
• Molecular Formula: C44H32Cl2N10O10S4
• Molecular Weight: 1059.97 g/mol
• Exact Mass: 1058.06
• IUPAC Name: 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: CCCC(=O)Nc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(/N=N/c3c(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)c(S(=O)(=O)O)c4)c(C#N)c3C)c2C#N)cc1
• InChI: InChI=1S/C44H32Cl2N10O10S4/c1-3-5-38(57)49-26-12-8-24(9-13-26)39-33(22-48)43(67-44(39)56-53-29-18-31-30(36(20-29)69(61,62)63)6-4-7-35(31)68(58,59)60)55-54-40-23(2)32(21-47)41(52-42(40)50-27-14-10-25(45)11-15-27)51-28-16-17-34(46)37(19-28)70(64,65)66/h4,6-20H,3,5H2,1-2H3,(H,49,57)(H2,50,51,52)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b55-54+,56-53+
• InChIKey: UKUOIUSBQMERPK-JVWXETQOSA-N
• XLogP: 12.12
• TPSA: 326.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.97
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 90086696) is 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is CCCC(=O)Nc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(/N=N/c3c(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)c(S(=O)(=O)O)c4)c(C#N)c3C)c2C#N)cc1.

What is the InChIKey of 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is UKUOIUSBQMERPK-JVWXETQOSA-N. The full InChI is InChI=1S/C44H32Cl2N10O10S4/c1-3-5-38(57)49-26-12-8-24(9-13-26)39-33(22-48)43(67-44(39)56-53-29-18-31-30(36(20-29)69(61,62)63)6-4-7-35(31)68(58,59)60)55-54-40-23(2)32(21-47)41(52-42(40)50-27-14-10-25(45)11-15-27)51-28-16-17-34(46)37(19-28)70(64,65)66/h4,6-20H,3,5H2,1-2H3,(H,49,57)(H2,50,51,52)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b55-54+,56-53+.

What are the key properties of 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 1059.97 g/mol, XLogP of 12.12, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-(butanoylamino)phenyl]-5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 90086696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).