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

C12H20ClN3O4 — CID 155523927

IUPAC2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate
SMILESCC1(C)C(=O)N(CCC[N+](C)(C)CC(=O)[O-])C(=O)N1Cl
InChIInChI=1S/C12H20ClN3O4/c1-12(2)10(19)14(11(20)15(12)13)6-5-7-16(3,4)8-9(17)18/h5-8H2,1-4H3
InChIKeyNKODUUCYBGTEMF-UHFFFAOYSA-N
MW305.76 g/mol
LogP-0.60
Rot. Bonds6

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

2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate (PubChem CID 155523927) has the molecular formula C12H20ClN3O4 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate
PubChem CID155523927
Molecular FormulaC12H20ClN3O4
Molecular Weight305.76 g/mol
Exact Mass305.11
IUPAC Name2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate
SMILESCC1(C)C(=O)N(CCC[N+](C)(C)CC(=O)[O-])C(=O)N1Cl
InChIInChI=1S/C12H20ClN3O4/c1-12(2)10(19)14(11(20)15(12)13)6-5-7-16(3,4)8-9(17)18/h5-8H2,1-4H3
InChIKeyNKODUUCYBGTEMF-UHFFFAOYSA-N
XLogP-0.60
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate (CID 155523927) is 2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate is CC1(C)C(=O)N(CCC[N+](C)(C)CC(=O)[O-])C(=O)N1Cl.
What is the InChIKey of 2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate?
The InChIKey is NKODUUCYBGTEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O4/c1-12(2)10(19)14(11(20)15(12)13)6-5-7-16(3,4)8-9(17)18/h5-8H2,1-4H3.
What are the key properties of 2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate?
2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate has a molecular weight of 305.76 g/mol, XLogP of -0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 155523927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).