tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate

C40H40Cl2N8Na4O14S4 — CID 18335331

About tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate

tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate (PubChem CID 18335331) has the molecular formula C40H40Cl2N8Na4O14S4 and a molecular weight of 1147.94 g/mol. Its IUPAC name is tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate
• PubChem CID: 18335331
• Molecular Formula: C40H40Cl2N8Na4O14S4
• Molecular Weight: 1147.94 g/mol
• Exact Mass: 1146.05
• IUPAC Name: tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate
• SMILES: CC(C)N(c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NCOc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3)cc2Cl)c(NCOc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)c1)C(C)C.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H44Cl2N8O14S4.4Na/c1-22(2)49(23(3)4)25-8-9-35(36(12-25)45-21-64-27-15-30(67(57,58)59)18-31(16-27)68(60,61)62)46-47-39-32(19-43)38(40(5,6)7)48-50(39)37-33(41)10-24(11-34(37)42)44-20-63-26-13-28(65(51,52)53)17-29(14-26)66(54,55)56;;;;/h8-18,22-23,44-45H,20-21H2,1-7H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b47-46+
• InChIKey: IYZWPUGIKCSTDH-IFRLTSQMSA-J
• XLogP: -5.08
• TPSA: 340.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.94
LogP ≤ 5	-5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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 tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate?

The IUPAC name of tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate (CID 18335331) is tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate.

What is the SMILES notation for tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate?

The canonical SMILES for tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate is CC(C)N(c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NCOc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3)cc2Cl)c(NCOc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)c1)C(C)C.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate?

The InChIKey is IYZWPUGIKCSTDH-IFRLTSQMSA-J. The full InChI is InChI=1S/C40H44Cl2N8O14S4.4Na/c1-22(2)49(23(3)4)25-8-9-35(36(12-25)45-21-64-27-15-30(67(57,58)59)18-31(16-27)68(60,61)62)46-47-39-32(19-43)38(40(5,6)7)48-50(39)37-33(41)10-24(11-34(37)42)44-20-63-26-13-28(65(51,52)53)17-29(14-26)66(54,55)56;;;;/h8-18,22-23,44-45H,20-21H2,1-7H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b47-46+;;;;.

What are the key properties of tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate?

tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate has a molecular weight of 1147.94 g/mol, XLogP of -5.08, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate is sourced from PubChem (CID 18335331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).