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

C25H23NO2 — CID 71600012

IUPAC2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C
InChIInChI=1S/C25H23NO2/c1-25(2)15-20(26(27)24(25)28-3)13-11-16-7-8-19-10-9-17-5-4-6-18-12-14-21(16)23(19)22(17)18/h4-14,24H,15H2,1-3H3/b13-11+
InChIKeyROLKAAIQJNJPSN-ACCUITESSA-N
MW369.46 g/mol
LogP5.95
Rot. Bonds3

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

2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium (PubChem CID 71600012) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
PubChem CID71600012
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C
InChIInChI=1S/C25H23NO2/c1-25(2)15-20(26(27)24(25)28-3)13-11-16-7-8-19-10-9-17-5-4-6-18-12-14-21(16)23(19)22(17)18/h4-14,24H,15H2,1-3H3/b13-11+
InChIKeyROLKAAIQJNJPSN-ACCUITESSA-N
XLogP5.95
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-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-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
The IUPAC name of 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium (CID 71600012) is 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
The canonical SMILES for 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium is COC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C.
What is the InChIKey of 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
The InChIKey is ROLKAAIQJNJPSN-ACCUITESSA-N. The full InChI is InChI=1S/C25H23NO2/c1-25(2)15-20(26(27)24(25)28-3)13-11-16-7-8-19-10-9-17-5-4-6-18-12-14-21(16)23(19)22(17)18/h4-14,24H,15H2,1-3H3/b13-11+.
What are the key properties of 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium has a molecular weight of 369.46 g/mol, XLogP of 5.95, 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-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 71600012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).