2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium

C18H19NO — CID 10956439

IUPAC2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium
SMILESCC1(C)C(c2ccccc2)CC(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C18H19NO/c1-18(2)16(14-9-5-3-6-10-14)13-17(19(18)20)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3
InChIKeyBJCILVSDBVWFMX-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.95
Rot. Bonds2

About 2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium

2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium (PubChem CID 10956439) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium
PubChem CID10956439
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium
SMILESCC1(C)C(c2ccccc2)CC(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C18H19NO/c1-18(2)16(14-9-5-3-6-10-14)13-17(19(18)20)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3
InChIKeyBJCILVSDBVWFMX-UHFFFAOYSA-N
XLogP3.95
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.95
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

4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline
CID 23333472
2,2-dimethyl-5-methylsulfanyl-1-oxido-3-phenyl-3,4-dihydropyrrol-1-ium
CID 14066551
1,2-dimethyl-3,5-diphenyl-3,4-dihydropyrazol-1-ium iodide
CID 12785925
(2,2-dimethyl-3-methylidenecyclobutyl)benzene
CID 11095097
[(2R)-2-bromo-2-methylcyclopropyl]benzene
CID 166445339
(4R)-5,5-dimethyl-2-oxido-3,4-diphenyl-4H-1,2-oxazol-2-ium
CID 124802079
trans-(1R,2S)-1-methyl-2-phenylcyclopropan-1-amine;hydrochloride
CID 118483877
3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione
CID 42604746
(4-phenylcyclopenta-1,2-dien-1-yl)benzene
CID 57222189
(7R,11R)-3,3-dimethyl-7,11-diphenylspiro[5.5]undecane-1,5,9-trione
CID 92982423
1,2-dimethyl-3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-1-ium iodide
CID 12790491
2,2,6,6-tetramethyl-4-phenylpiperidine
CID 11481361

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium?
The IUPAC name of 2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium (CID 10956439) is 2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium is CC1(C)C(c2ccccc2)CC(c2ccccc2)=[N+]1[O-].
What is the InChIKey of 2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium?
The InChIKey is BJCILVSDBVWFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-18(2)16(14-9-5-3-6-10-14)13-17(19(18)20)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium?
2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium has a molecular weight of 265.36 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 10956439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).