3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium

C13H27ClN3O+ — CID 46202351

IUPAC3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium
SMILESCC1(C)C(=O)N(CCC[N+](C)(C)C)C(C)(C)N1Cl
InChIInChI=1S/C13H27ClN3O/c1-12(2)11(18)15(13(3,4)16(12)14)9-8-10-17(5,6)7/h8-10H2,1-7H3/q+1
InChIKeyKKRPRDFVGOSKGC-UHFFFAOYSA-N
MW276.83 g/mol
LogP1.90
Rot. Bonds4

About 3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium

3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium (PubChem CID 46202351) has the molecular formula C13H27ClN3O+ and a molecular weight of 276.83 g/mol. Its IUPAC name is 3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium
PubChem CID46202351
Molecular FormulaC13H27ClN3O+
Molecular Weight276.83 g/mol
Exact Mass276.18
IUPAC Name3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium
SMILESCC1(C)C(=O)N(CCC[N+](C)(C)C)C(C)(C)N1Cl
InChIInChI=1S/C13H27ClN3O/c1-12(2)11(18)15(13(3,4)16(12)14)9-8-10-17(5,6)7/h8-10H2,1-7H3/q+1
InChIKeyKKRPRDFVGOSKGC-UHFFFAOYSA-N
XLogP1.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.83
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium?
The IUPAC name of 3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium (CID 46202351) is 3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium.
What is the SMILES notation for 3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium?
The canonical SMILES for 3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium is CC1(C)C(=O)N(CCC[N+](C)(C)C)C(C)(C)N1Cl.
What is the InChIKey of 3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium?
The InChIKey is KKRPRDFVGOSKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClN3O/c1-12(2)11(18)15(13(3,4)16(12)14)9-8-10-17(5,6)7/h8-10H2,1-7H3/q+1.
What are the key properties of 3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium?
3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium has a molecular weight of 276.83 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,2,4,4-tetramethyl-5-oxoimidazolidin-1-yl)propyl-trimethylazanium is sourced from PubChem (CID 46202351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).