7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid

C42H29Cl2N13O7S3 — CID 90086465

About 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid

7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 90086465) has the molecular formula C42H29Cl2N13O7S3 and a molecular weight of 994.88 g/mol. Its IUPAC name is 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 90086465
• Molecular Formula: C42H29Cl2N13O7S3
• Molecular Weight: 994.88 g/mol
• Exact Mass: 993.09
• IUPAC Name: 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: Cc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)cc2)c1/N=N/c1sc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2)c(-c2ccc(NC(=O)N=C(N)N)cc2)c1C#N
• InChI: InChI=1S/C42H29Cl2N13O7S3/c1-21-30(19-45)37(50-27-15-16-32(44)34(18-27)67(62,63)64)52-38(49-25-13-8-24(43)9-14-25)36(21)55-56-39-31(20-46)35(23-6-10-26(11-7-23)51-42(58)53-41(47)48)40(65-39)57-54-28-12-5-22-3-2-4-33(29(22)17-28)66(59,60)61/h2-18H,1H3,(H2,49,50,52)(H,59,60,61)(H,62,63,64)(H5,47,48,51,53,58)/b56-55+,57-54+
• InChIKey: YLDVVCYNFDRMGM-FDCKDYCZSA-N
• XLogP: 10.94
• TPSA: 336.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	994.88
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid (CID 90086465) is 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid is Cc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)cc2)c1/N=N/c1sc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2)c(-c2ccc(NC(=O)N=C(N)N)cc2)c1C#N.

What is the InChIKey of 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is YLDVVCYNFDRMGM-FDCKDYCZSA-N. The full InChI is InChI=1S/C42H29Cl2N13O7S3/c1-21-30(19-45)37(50-27-15-16-32(44)34(18-27)67(62,63)64)52-38(49-25-13-8-24(43)9-14-25)36(21)55-56-39-31(20-46)35(23-6-10-26(11-7-23)51-42(58)53-41(47)48)40(65-39)57-54-28-12-5-22-3-2-4-33(29(22)17-28)66(59,60)61/h2-18H,1H3,(H2,49,50,52)(H,59,60,61)(H,62,63,64)(H5,47,48,51,53,58)/b56-55+,57-54+.

What are the key properties of 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid?

7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 994.88 g/mol, XLogP of 10.94, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-3-[4-(diaminomethylidenecarbamoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 90086465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).