4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline

C20H24N2O — CID 23333472

IUPAC4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3ccccc3)=[N+]([O-])C2(C)C)cc1
InChIInChI=1S/C20H24N2O/c1-20(2)18(15-10-12-17(13-11-15)21(3)4)14-19(22(20)23)16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3
InChIKeyPVFZEEVDTPRFHF-UHFFFAOYSA-N
MW308.43 g/mol
LogP4.02
Rot. Bonds3

About 4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline

4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline (PubChem CID 23333472) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline
PubChem CID23333472
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3ccccc3)=[N+]([O-])C2(C)C)cc1
InChIInChI=1S/C20H24N2O/c1-20(2)18(15-10-12-17(13-11-15)21(3)4)14-19(22(20)23)16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3
InChIKeyPVFZEEVDTPRFHF-UHFFFAOYSA-N
XLogP4.02
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline (CID 23333472) is 4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline is CN(C)c1ccc(C2CC(c3ccccc3)=[N+]([O-])C2(C)C)cc1.
What is the InChIKey of 4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline?
The InChIKey is PVFZEEVDTPRFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-20(2)18(15-10-12-17(13-11-15)21(3)4)14-19(22(20)23)16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3.
What are the key properties of 4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline?
4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline has a molecular weight of 308.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1-oxido-5-phenyl-3,4-dihydropyrrol-1-ium-3-yl)-N,N-dimethylaniline is sourced from PubChem (CID 23333472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).