2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium

C24H25NO2 — CID 102173882

About 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium

2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium (PubChem CID 102173882) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium.

Molecular Properties

• Compound Name: 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium
• PubChem CID: 102173882
• Molecular Formula: C24H25NO2
• Molecular Weight: 359.47 g/mol
• Exact Mass: 359.19
• IUPAC Name: 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium
• SMILES: CCOC1[N+]([O-])=C(/C=C/c2cc3ccccc3c3ccccc23)CC1(C)C
• InChI: InChI=1S/C24H25NO2/c1-4-27-23-24(2,3)16-19(25(23)26)14-13-18-15-17-9-5-6-10-20(17)22-12-8-7-11-21(18)22/h5-15,23H,4,16H2,1-3H3/b14-13+
• InChIKey: MFKBPSIYJYBNTM-BUHFOSPRSA-N
• XLogP: 5.75
• TPSA: 35.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.47
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium?

The IUPAC name of 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium (CID 102173882) is 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium.

What is the SMILES notation for 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium?

The canonical SMILES for 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium is CCOC1[N+]([O-])=C(/C=C/c2cc3ccccc3c3ccccc23)CC1(C)C.

What is the InChIKey of 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium?

The InChIKey is MFKBPSIYJYBNTM-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H25NO2/c1-4-27-23-24(2,3)16-19(25(23)26)14-13-18-15-17-9-5-6-10-20(17)22-12-8-7-11-21(18)22/h5-15,23H,4,16H2,1-3H3/b14-13+.

What are the key properties of 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium?

2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium has a molecular weight of 359.47 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 102173882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).