2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium

C19H21NO2 — CID 71720620

IUPAC2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium
SMILESCOC1[N+]([O-])=C(/C=C/c2cccc3ccccc23)CC1(C)C
InChIInChI=1S/C19H21NO2/c1-19(2)13-16(20(21)18(19)22-3)12-11-15-9-6-8-14-7-4-5-10-17(14)15/h4-12,18H,13H2,1-3H3/b12-11+
InChIKeyACOQGEYSPYUWRR-VAWYXSNFSA-N
MW295.38 g/mol
LogP4.21
Rot. Bonds3

About 2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium

2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium (PubChem CID 71720620) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium
PubChem CID71720620
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium
SMILESCOC1[N+]([O-])=C(/C=C/c2cccc3ccccc23)CC1(C)C
InChIInChI=1S/C19H21NO2/c1-19(2)13-16(20(21)18(19)22-3)12-11-15-9-6-8-14-7-4-5-10-17(14)15/h4-12,18H,13H2,1-3H3/b12-11+
InChIKeyACOQGEYSPYUWRR-VAWYXSNFSA-N
XLogP4.21
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium?
The IUPAC name of 2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium (CID 71720620) is 2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium?
The canonical SMILES for 2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium is COC1[N+]([O-])=C(/C=C/c2cccc3ccccc23)CC1(C)C.
What is the InChIKey of 2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium?
The InChIKey is ACOQGEYSPYUWRR-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H21NO2/c1-19(2)13-16(20(21)18(19)22-3)12-11-15-9-6-8-14-7-4-5-10-17(14)15/h4-12,18H,13H2,1-3H3/b12-11+.
What are the key properties of 2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium?
2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium has a molecular weight of 295.38 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,3-dimethyl-5-[(E)-2-naphthalen-1-ylethenyl]-1-oxido-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 71720620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).