4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine

C40H55N10O10S2- — CID 137059128

About 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine

4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine (PubChem CID 137059128) has the molecular formula C40H55N10O10S2- and a molecular weight of 900.07 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine.

Molecular Properties

• Compound Name: 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine
• PubChem CID: 137059128
• Molecular Formula: C40H55N10O10S2-
• Molecular Weight: 900.07 g/mol
• Exact Mass: 899.35
• IUPAC Name: 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine
• SMILES: CC(C)CCCC(C)NS(=O)(=O)c1cc(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)ccc1-c1ccc(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)cc1N(C(C)CCCC(C)C)S(=O)[O-]
• InChI: InChI=1S/C40H56N10O10S2/c1-23(2)13-11-15-25(5)45-62(59,60)32-22-28(42-44-34-37(53)48(9)40(56)49(10)38(34)54)18-20-30(32)29-19-17-27(41-43-33-35(51)46(7)39(55)47(8)36(33)52)21-31(29)50(61(57)58)26(6)16-12-14-24(3)4/h17-26,45,51,53H,11-16H2,1-10H3,(H,57,58)/p-1/b43-41+,44-42+
• InChIKey: KNAPAEFCGIAFRF-CHQNLTHESA-M
• XLogP: 5.70
• TPSA: 267.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.07
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
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': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine?

The IUPAC name of 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine (CID 137059128) is 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine.

What is the SMILES notation for 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine?

The canonical SMILES for 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine is CC(C)CCCC(C)NS(=O)(=O)c1cc(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)ccc1-c1ccc(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)cc1N(C(C)CCCC(C)C)S(=O)[O-].

What is the InChIKey of 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine?

The InChIKey is KNAPAEFCGIAFRF-CHQNLTHESA-M. The full InChI is InChI=1S/C40H56N10O10S2/c1-23(2)13-11-15-25(5)45-62(59,60)32-22-28(42-44-34-37(53)48(9)40(56)49(10)38(34)54)18-20-30(32)29-19-17-27(41-43-33-35(51)46(7)39(55)47(8)36(33)52)21-31(29)50(61(57)58)26(6)16-12-14-24(3)4/h17-26,45,51,53H,11-16H2,1-10H3,(H,57,58)/p-1/b43-41+,44-42+.

What are the key properties of 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine?

4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine has a molecular weight of 900.07 g/mol, XLogP of 5.70, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(6-methylheptan-2-ylsulfamoyl)phenyl]-3-[6-methylheptan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine is sourced from PubChem (CID 137059128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).