1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium

C16H21N2+ — CID 942626

IUPAC1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCC(C)(C)[n+]1cc(-c2ccccc2)n2c1CCC2
InChIInChI=1S/C16H21N2/c1-16(2,3)18-12-14(13-8-5-4-6-9-13)17-11-7-10-15(17)18/h4-6,8-9,12H,7,10-11H2,1-3H3/q+1
InChIKeyHWFNZSGUXHNIEE-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.14
Rot. Bonds1

About 1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium

1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 942626) has the molecular formula C16H21N2+ and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.

Molecular Properties

Compound Name1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID942626
Molecular FormulaC16H21N2+
Molecular Weight241.36 g/mol
Exact Mass241.17
IUPAC Name1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCC(C)(C)[n+]1cc(-c2ccccc2)n2c1CCC2
InChIInChI=1S/C16H21N2/c1-16(2,3)18-12-14(13-8-5-4-6-9-13)17-11-7-10-15(17)18/h4-6,8-9,12H,7,10-11H2,1-3H3/q+1
InChIKeyHWFNZSGUXHNIEE-UHFFFAOYSA-N
XLogP3.14
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetonitrile chloride
CID 45129490
N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]aniline
CID 162522207
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide
CID 1400118
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44662805
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 2027063
N-phenyl-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-propan-2-ylacetamide
CID 2004680
2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)benzonitrile bromide
CID 102552724
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1398967
N-(2,6-dichlorophenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44662049
N-(4-chlorophenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)acetamide chloride
CID 44661162
methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate
CID 24998206

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The IUPAC name of 1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 942626) is 1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
What is the SMILES notation for 1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The canonical SMILES for 1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is CC(C)(C)[n+]1cc(-c2ccccc2)n2c1CCC2.
What is the InChIKey of 1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is HWFNZSGUXHNIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2/c1-16(2,3)18-12-14(13-8-5-4-6-9-13)17-11-7-10-15(17)18/h4-6,8-9,12H,7,10-11H2,1-3H3/q+1.
What are the key properties of 1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium has a molecular weight of 241.36 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is sourced from PubChem (CID 942626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).