(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium

C19H19NO — CID 177385441

IUPAC(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium
SMILESCc1ccc(C2=[N+]([O-])C[C@@H](/C=C/c3ccccc3)C2)cc1
InChIInChI=1S/C19H19NO/c1-15-7-11-18(12-8-15)19-13-17(14-20(19)21)10-9-16-5-3-2-4-6-16/h2-12,17H,13-14H2,1H3/b10-9+/t17-/m0/s1
InChIKeyWHKIQSGAUKDQCL-FVNWOWOISA-N
MW277.37 g/mol
LogP4.03
Rot. Bonds3

About (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium

(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 177385441) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID177385441
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium
SMILESCc1ccc(C2=[N+]([O-])C[C@@H](/C=C/c3ccccc3)C2)cc1
InChIInChI=1S/C19H19NO/c1-15-7-11-18(12-8-15)19-13-17(14-20(19)21)10-9-16-5-3-2-4-6-16/h2-12,17H,13-14H2,1H3/b10-9+/t17-/m0/s1
InChIKeyWHKIQSGAUKDQCL-FVNWOWOISA-N
XLogP4.03
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium with MolForge

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Related Compounds

(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
CID 51033124
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
1-methyl-2-[(E)-[3-(2-phenylethenyl)cyclopentylidene]methyl]benzene
CID 138984235
4-(2-phenylethenyl)pyrrolidin-2-one
CID 154016573
3-[(E)-2-phenylethenyl]oxetane
CID 132578776
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133
(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 170172684
3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium
CID 23727131
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane
CID 165177342

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium (CID 177385441) is (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium is Cc1ccc(C2=[N+]([O-])C[C@@H](/C=C/c3ccccc3)C2)cc1.
What is the InChIKey of (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is WHKIQSGAUKDQCL-FVNWOWOISA-N. The full InChI is InChI=1S/C19H19NO/c1-15-7-11-18(12-8-15)19-13-17(14-20(19)21)10-9-16-5-3-2-4-6-16/h2-12,17H,13-14H2,1H3/b10-9+/t17-/m0/s1.
What are the key properties of (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium?
(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 277.37 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 177385441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).