3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide

C18H23BrN2O — CID 44664140

IUPAC3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide
SMILESCC(C)(C)C(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2.[Br-]
InChIInChI=1S/C18H23N2O.BrH/c1-18(2,3)16(21)13-19-12-15(14-8-5-4-6-9-14)20-11-7-10-17(19)20;/h4-6,8-9,12H,7,10-11,13H2,1-3H3;1H/q+1;/p-1
InChIKeyDELFXLFTIXRLMT-UHFFFAOYSA-M
MW363.30 g/mol
LogP0.01
Rot. Bonds3

About 3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide

3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide (PubChem CID 44664140) has the molecular formula C18H23BrN2O and a molecular weight of 363.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide
PubChem CID44664140
Molecular FormulaC18H23BrN2O
Molecular Weight363.30 g/mol
Exact Mass362.10
IUPAC Name3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide
SMILESCC(C)(C)C(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2.[Br-]
InChIInChI=1S/C18H23N2O.BrH/c1-18(2,3)16(21)13-19-12-15(14-8-5-4-6-9-14)20-11-7-10-17(19)20;/h4-6,8-9,12H,7,10-11,13H2,1-3H3;1H/q+1;/p-1
InChIKeyDELFXLFTIXRLMT-UHFFFAOYSA-M
XLogP0.01
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide?
The IUPAC name of 3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide (CID 44664140) is 3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide.
What is the SMILES notation for 3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide?
The canonical SMILES for 3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide is CC(C)(C)C(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2.[Br-].
What is the InChIKey of 3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide?
The InChIKey is DELFXLFTIXRLMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N2O.BrH/c1-18(2,3)16(21)13-19-12-15(14-8-5-4-6-9-14)20-11-7-10-17(19)20;/h4-6,8-9,12H,7,10-11,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide?
3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide has a molecular weight of 363.30 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)butan-2-one bromide is sourced from PubChem (CID 44664140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).