2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate

C15H25N3O3 — CID 162468096

IUPAC2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate
SMILESCCC(CC(C)n1cc[n+](CC(=O)[O-])c1)C(=O)NC(C)C
InChIInChI=1S/C15H25N3O3/c1-5-13(15(21)16-11(2)3)8-12(4)18-7-6-17(10-18)9-14(19)20/h6-7,10-13H,5,8-9H2,1-4H3,(H-,16,19,20,21)
InChIKeyHLFHFTDXNFRRRP-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.03
Rot. Bonds8

About 2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate

2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate (PubChem CID 162468096) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate
PubChem CID162468096
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate
SMILESCCC(CC(C)n1cc[n+](CC(=O)[O-])c1)C(=O)NC(C)C
InChIInChI=1S/C15H25N3O3/c1-5-13(15(21)16-11(2)3)8-12(4)18-7-6-17(10-18)9-14(19)20/h6-7,10-13H,5,8-9H2,1-4H3,(H-,16,19,20,21)
InChIKeyHLFHFTDXNFRRRP-UHFFFAOYSA-N
XLogP0.03
TPSA78.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate?
The IUPAC name of 2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate (CID 162468096) is 2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate?
The canonical SMILES for 2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate is CCC(CC(C)n1cc[n+](CC(=O)[O-])c1)C(=O)NC(C)C.
What is the InChIKey of 2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate?
The InChIKey is HLFHFTDXNFRRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-13(15(21)16-11(2)3)8-12(4)18-7-6-17(10-18)9-14(19)20/h6-7,10-13H,5,8-9H2,1-4H3,(H-,16,19,20,21).
What are the key properties of 2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate?
2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate has a molecular weight of 295.38 g/mol, XLogP of 0.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(propan-2-ylcarbamoyl)hexan-2-yl]imidazol-1-ium-1-yl]acetate is sourced from PubChem (CID 162468096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).