1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate

C32H50N4O11S — CID 162200141

IUPAC1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate
SMILESCCC(O)CN1C(=O)N(CC(O)CC)C(C)(C)C1=O.CCC1(CC)C(=O)N(C)C(=O)N(C)C1=O.COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H24N2O4.C10H16N2O3.C9H10O4S/c1-5-9(16)7-14-11(18)13(3,4)15(12(14)19)8-10(17)6-2;1-5-10(6-2)7(13)11(3)9(15)12(4)8(10)14;1-13-9(10)7-3-5-8(6-4-7)14(2,11)12/h9-10,16-17H,5-8H2,1-4H3;5-6H2,1-4H3;3-6H,1-2H3
InChIKeyZRLWEAJNYBCIPD-UHFFFAOYSA-N
MW698.84 g/mol
LogP2.29
Rot. Bonds10

About 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate

1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate (PubChem CID 162200141) has the molecular formula C32H50N4O11S and a molecular weight of 698.84 g/mol. Its IUPAC name is 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate
PubChem CID162200141
Molecular FormulaC32H50N4O11S
Molecular Weight698.84 g/mol
Exact Mass698.32
IUPAC Name1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate
SMILESCCC(O)CN1C(=O)N(CC(O)CC)C(C)(C)C1=O.CCC1(CC)C(=O)N(C)C(=O)N(C)C1=O.COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H24N2O4.C10H16N2O3.C9H10O4S/c1-5-9(16)7-14-11(18)13(3,4)15(12(14)19)8-10(17)6-2;1-5-10(6-2)7(13)11(3)9(15)12(4)8(10)14;1-13-9(10)7-3-5-8(6-4-7)14(2,11)12/h9-10,16-17H,5-8H2,1-4H3;5-6H2,1-4H3;3-6H,1-2H3
InChIKeyZRLWEAJNYBCIPD-UHFFFAOYSA-N
XLogP2.29
TPSA199.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate?
The IUPAC name of 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate (CID 162200141) is 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate.
What is the SMILES notation for 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate?
The canonical SMILES for 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate is CCC(O)CN1C(=O)N(CC(O)CC)C(C)(C)C1=O.CCC1(CC)C(=O)N(C)C(=O)N(C)C1=O.COC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate?
The InChIKey is ZRLWEAJNYBCIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.C10H16N2O3.C9H10O4S/c1-5-9(16)7-14-11(18)13(3,4)15(12(14)19)8-10(17)6-2;1-5-10(6-2)7(13)11(3)9(15)12(4)8(10)14;1-13-9(10)7-3-5-8(6-4-7)14(2,11)12/h9-10,16-17H,5-8H2,1-4H3;5-6H2,1-4H3;3-6H,1-2H3.
What are the key properties of 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate?
1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate has a molecular weight of 698.84 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione;methyl 4-methylsulfonylbenzoate is sourced from PubChem (CID 162200141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).