2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate

C12H21N3O4 — CID 155539658

IUPAC2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate
SMILESCC1(C)NC(=O)N(CCC[N+](C)(C)CC(=O)[O-])C1=O
InChIInChI=1S/C12H21N3O4/c1-12(2)10(18)14(11(19)13-12)6-5-7-15(3,4)8-9(16)17/h5-8H2,1-4H3,(H-,13,16,17,19)
InChIKeyYFNVMGOLCAAHDU-UHFFFAOYSA-N
MW271.32 g/mol
LogP-1.47
Rot. Bonds6

About 2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate

2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate (PubChem CID 155539658) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate
PubChem CID155539658
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate
SMILESCC1(C)NC(=O)N(CCC[N+](C)(C)CC(=O)[O-])C1=O
InChIInChI=1S/C12H21N3O4/c1-12(2)10(18)14(11(19)13-12)6-5-7-15(3,4)8-9(16)17/h5-8H2,1-4H3,(H-,13,16,17,19)
InChIKeyYFNVMGOLCAAHDU-UHFFFAOYSA-N
XLogP-1.47
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate (CID 155539658) is 2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate is CC1(C)NC(=O)N(CCC[N+](C)(C)CC(=O)[O-])C1=O.
What is the InChIKey of 2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate?
The InChIKey is YFNVMGOLCAAHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-12(2)10(18)14(11(19)13-12)6-5-7-15(3,4)8-9(16)17/h5-8H2,1-4H3,(H-,13,16,17,19).
What are the key properties of 2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate?
2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate has a molecular weight of 271.32 g/mol, XLogP of -1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 155539658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).