3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid

C39H31N9O12S5 — CID 159931425

About 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 159931425) has the molecular formula C39H31N9O12S5 and a molecular weight of 978.06 g/mol. Its IUPAC name is 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 159931425
• Molecular Formula: C39H31N9O12S5
• Molecular Weight: 978.06 g/mol
• Exact Mass: 977.07
• IUPAC Name: 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: Cc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1NCNc1nc(-c2ccccc2)c(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)s1
• InChI: InChI=1S/C39H31N9O12S5/c1-22-31(20-40)36(43-24-10-14-27(15-11-24)62(49,50)51)46-37(44-25-12-16-28(17-13-25)63(52,53)54)34(22)41-21-42-39-45-35(23-6-3-2-4-7-23)38(61-39)48-47-26-18-30-29(33(19-26)65(58,59)60)8-5-9-32(30)64(55,56)57/h2-19,41H,21H2,1H3,(H,42,45)(H2,43,44,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b48-47+
• InChIKey: NZRNGDUFGCDKAQ-QJGAVIKSSA-N
• XLogP: 7.91
• TPSA: 339.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	978.06
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	8
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 159931425) is 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid is Cc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1NCNc1nc(-c2ccccc2)c(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)s1.

What is the InChIKey of 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is NZRNGDUFGCDKAQ-QJGAVIKSSA-N. The full InChI is InChI=1S/C39H31N9O12S5/c1-22-31(20-40)36(43-24-10-14-27(15-11-24)62(49,50)51)46-37(44-25-12-16-28(17-13-25)63(52,53)54)34(22)41-21-42-39-45-35(23-6-3-2-4-7-23)38(61-39)48-47-26-18-30-29(33(19-26)65(58,59)60)8-5-9-32(30)64(55,56)57/h2-19,41H,21H2,1H3,(H,42,45)(H2,43,44,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b48-47+.

What are the key properties of 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 978.06 g/mol, XLogP of 7.91, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]amino]methylamino]-4-phenyl-1,3-thiazol-5-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 159931425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).