5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane

C30H35N10O10S2- — CID 90192960

IUPAC5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane
SMILESCCCNS(=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(CCC)S(=O)[O-]
InChIInChI=1S/C30H36N10O10S2/c1-7-13-31-52(49,50)22-16-18(33-35-24-27(43)38(5)30(46)39(6)28(24)44)10-12-20(22)19-11-9-17(15-21(19)40(14-8-2)51(47)48)32-34-23-25(41)36(3)29(45)37(4)26(23)42/h9-12,15-16,23-24,31H,7-8,13-14H2,1-6H3,(H,47,48)/p-1/b34-32+,35-33+
InChIKeyZXVYYVNTPGDZDZ-XUXOKTBYSA-M
MW759.80 g/mol
LogP2.06
Rot. Bonds13

About 5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane

5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane (PubChem CID 90192960) has the molecular formula C30H35N10O10S2- and a molecular weight of 759.80 g/mol. Its IUPAC name is 5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane.

Molecular Properties

Compound Name5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane
PubChem CID90192960
Molecular FormulaC30H35N10O10S2-
Molecular Weight759.80 g/mol
Exact Mass759.20
IUPAC Name5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane
SMILESCCCNS(=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(CCC)S(=O)[O-]
InChIInChI=1S/C30H36N10O10S2/c1-7-13-31-52(49,50)22-16-18(33-35-24-27(43)38(5)30(46)39(6)28(24)44)10-12-20(22)19-11-9-17(15-21(19)40(14-8-2)51(47)48)32-34-23-25(41)36(3)29(45)37(4)26(23)42/h9-12,15-16,23-24,31H,7-8,13-14H2,1-6H3,(H,47,48)/p-1/b34-32+,35-33+
InChIKeyZXVYYVNTPGDZDZ-XUXOKTBYSA-M
XLogP2.06
TPSA254.36 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.80
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane?
The IUPAC name of 5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane (CID 90192960) is 5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane.
What is the SMILES notation for 5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane?
The canonical SMILES for 5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane is CCCNS(=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(CCC)S(=O)[O-].
What is the InChIKey of 5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane?
The InChIKey is ZXVYYVNTPGDZDZ-XUXOKTBYSA-M. The full InChI is InChI=1S/C30H36N10O10S2/c1-7-13-31-52(49,50)22-16-18(33-35-24-27(43)38(5)30(46)39(6)28(24)44)10-12-20(22)19-11-9-17(15-21(19)40(14-8-2)51(47)48)32-34-23-25(41)36(3)29(45)37(4)26(23)42/h9-12,15-16,23-24,31H,7-8,13-14H2,1-6H3,(H,47,48)/p-1/b34-32+,35-33+.
What are the key properties of 5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane?
5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane has a molecular weight of 759.80 g/mol, XLogP of 2.06, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]-2-(propylsulfamoyl)phenyl]-3-[propyl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane is sourced from PubChem (CID 90192960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).