2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid

C33H23N10O12S5+ — CID 72651874

About 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid

2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid (PubChem CID 72651874) has the molecular formula C33H23N10O12S5+ and a molecular weight of 911.94 g/mol. Its IUPAC name is 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid
• PubChem CID: 72651874
• Molecular Formula: C33H23N10O12S5+
• Molecular Weight: 911.94 g/mol
• Exact Mass: 911.01
• IUPAC Name: 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid
• SMILES: Cc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1sc(N=N[n+]2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc1C#N
• InChI: InChI=1S/C33H22N10O12S5/c1-18-27(16-35)31(36-21-2-6-23(7-3-21)57(44,45)46)38-32(37-22-4-8-24(9-5-22)58(47,48)49)30(18)40-41-33-19(15-34)13-29(56-33)39-42-43-11-10-26-20(17-43)12-25(59(50,51)52)14-28(26)60(53,54)55/h2-14,17H,1H3,(H5-,36,37,38,44,45,46,47,48,49,50,51,52,53,54,55)/p+1/b41-40+,42-39?
• InChIKey: UBPWQUZDZLZGNV-UVYQYHDGSA-O
• XLogP: 6.07
• TPSA: 355.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	911.94
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid?

The IUPAC name of 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid (CID 72651874) is 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid.

What is the SMILES notation for 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid?

The canonical SMILES for 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid is Cc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1sc(N=N[n+]2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc1C#N.

What is the InChIKey of 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid?

The InChIKey is UBPWQUZDZLZGNV-UVYQYHDGSA-O. The full InChI is InChI=1S/C33H22N10O12S5/c1-18-27(16-35)31(36-21-2-6-23(7-3-21)57(44,45)46)38-32(37-22-4-8-24(9-5-22)58(47,48)49)30(18)40-41-33-19(15-34)13-29(56-33)39-42-43-11-10-26-20(17-43)12-25(59(50,51)52)14-28(26)60(53,54)55/h2-14,17H,1H3,(H5-,36,37,38,44,45,46,47,48,49,50,51,52,53,54,55)/p+1/b41-40+,42-39?.

What are the key properties of 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid?

2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid has a molecular weight of 911.94 g/mol, XLogP of 6.07, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid is sourced from PubChem (CID 72651874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).