3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium

C11H21ClN3O2+ — CID 54587422

IUPAC3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium
SMILESCC1(C)C(=O)N(CCC[N+](C)(C)C)C(=O)N1Cl
InChIInChI=1S/C11H21ClN3O2/c1-11(2)9(16)13(10(17)14(11)12)7-6-8-15(3,4)5/h6-8H2,1-5H3/q+1
InChIKeyCKJVOIJKHQVECJ-UHFFFAOYSA-N
MW262.76 g/mol
LogP1.28
Rot. Bonds4

About 3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium

3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium (PubChem CID 54587422) has the molecular formula C11H21ClN3O2+ and a molecular weight of 262.76 g/mol. Its IUPAC name is 3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium
PubChem CID54587422
Molecular FormulaC11H21ClN3O2+
Molecular Weight262.76 g/mol
Exact Mass262.13
IUPAC Name3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium
SMILESCC1(C)C(=O)N(CCC[N+](C)(C)C)C(=O)N1Cl
InChIInChI=1S/C11H21ClN3O2/c1-11(2)9(16)13(10(17)14(11)12)7-6-8-15(3,4)5/h6-8H2,1-5H3/q+1
InChIKeyCKJVOIJKHQVECJ-UHFFFAOYSA-N
XLogP1.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium?
The IUPAC name of 3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium (CID 54587422) is 3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium.
What is the SMILES notation for 3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium?
The canonical SMILES for 3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium is CC1(C)C(=O)N(CCC[N+](C)(C)C)C(=O)N1Cl.
What is the InChIKey of 3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium?
The InChIKey is CKJVOIJKHQVECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN3O2/c1-11(2)9(16)13(10(17)14(11)12)7-6-8-15(3,4)5/h6-8H2,1-5H3/q+1.
What are the key properties of 3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium?
3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium has a molecular weight of 262.76 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl-trimethylazanium is sourced from PubChem (CID 54587422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).