1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate)

C56H82N4O21 — CID 161356285

IUPAC1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate)
SMILESCCC(O)CN1C(=O)N(CC(O)CC)C(=O)C(CC)(CC)C1=O.CCC(O)CN1C(=O)N(CC(O)CC)C(C)(C)C1=O.COC(=O)c1ccc(OC)cc1O.COC(=O)c1ccc(OC)cc1O.COC(=O)c1ccc(OC)cc1O
InChIInChI=1S/C16H28N2O5.C13H24N2O4.3C9H10O4/c1-5-11(19)9-17-13(21)16(7-3,8-4)14(22)18(15(17)23)10-12(20)6-2;1-5-9(16)7-14-11(18)13(3,4)15(12(14)19)8-10(17)6-2;3*1-12-6-3-4-7(8(10)5-6)9(11)13-2/h11-12,19-20H,5-10H2,1-4H3;9-10,16-17H,5-8H2,1-4H3;3*3-5,10H,1-2H3
InChIKeyVOOZZSNHQNHAQX-UHFFFAOYSA-N
MW1147.28 g/mol
LogP5.26
Rot. Bonds20

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

1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate) (PubChem CID 161356285) has the molecular formula C56H82N4O21 and a molecular weight of 1147.28 g/mol. Its IUPAC name is 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate).

Molecular Properties

Compound Name1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate)
PubChem CID161356285
Molecular FormulaC56H82N4O21
Molecular Weight1147.28 g/mol
Exact Mass1146.55
IUPAC Name1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate)
SMILESCCC(O)CN1C(=O)N(CC(O)CC)C(=O)C(CC)(CC)C1=O.CCC(O)CN1C(=O)N(CC(O)CC)C(C)(C)C1=O.COC(=O)c1ccc(OC)cc1O.COC(=O)c1ccc(OC)cc1O.COC(=O)c1ccc(OC)cc1O
InChIInChI=1S/C16H28N2O5.C13H24N2O4.3C9H10O4/c1-5-11(19)9-17-13(21)16(7-3,8-4)14(22)18(15(17)23)10-12(20)6-2;1-5-9(16)7-14-11(18)13(3,4)15(12(14)19)8-10(17)6-2;3*1-12-6-3-4-7(8(10)5-6)9(11)13-2/h11-12,19-20H,5-10H2,1-4H3;9-10,16-17H,5-8H2,1-4H3;3*3-5,10H,1-2H3
InChIKeyVOOZZSNHQNHAQX-UHFFFAOYSA-N
XLogP5.26
TPSA346.51 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001147.28
LogP ≤ 55.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate) with MolForge

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Related Compounds

Benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde
CID 161294147

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-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate)?
The IUPAC name of 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate) (CID 161356285) is 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate).
What is the SMILES notation for 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate)?
The canonical SMILES for 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate) is CCC(O)CN1C(=O)N(CC(O)CC)C(=O)C(CC)(CC)C1=O.CCC(O)CN1C(=O)N(CC(O)CC)C(C)(C)C1=O.COC(=O)c1ccc(OC)cc1O.COC(=O)c1ccc(OC)cc1O.COC(=O)c1ccc(OC)cc1O.
What is the InChIKey of 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate)?
The InChIKey is VOOZZSNHQNHAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5.C13H24N2O4.3C9H10O4/c1-5-11(19)9-17-13(21)16(7-3,8-4)14(22)18(15(17)23)10-12(20)6-2;1-5-9(16)7-14-11(18)13(3,4)15(12(14)19)8-10(17)6-2;3*1-12-6-3-4-7(8(10)5-6)9(11)13-2/h11-12,19-20H,5-10H2,1-4H3;9-10,16-17H,5-8H2,1-4H3;3*3-5,10H,1-2H3.
What are the key properties of 1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate)?
1,3-bis(2-hydroxybutyl)-5,5-dimethylimidazolidine-2,4-dione;5,5-diethyl-1,3-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate) has a molecular weight of 1147.28 g/mol, XLogP of 5.26, 20 rotatable bonds, 7 hydrogen bond donors, and 21 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-bis(2-hydroxybutyl)-1,3-diazinane-2,4,6-trione;tris(methyl 2-hydroxy-4-methoxybenzoate) is sourced from PubChem (CID 161356285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).