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

C26H25NO2 — CID 71717584

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

2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium (PubChem CID 71717584) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium.

Molecular Properties

• Compound Name: 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
• PubChem CID: 71717584
• Molecular Formula: C26H25NO2
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.19
• IUPAC Name: 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
• SMILES: CCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C
• InChI: InChI=1S/C26H25NO2/c1-4-29-25-26(2,3)16-21(27(25)28)14-12-17-8-9-20-11-10-18-6-5-7-19-13-15-22(17)24(20)23(18)19/h5-15,25H,4,16H2,1-3H3/b14-12+
• InChIKey: ZNIQEGWJQOKDMF-WYMLVPIESA-N
• XLogP: 6.34
• TPSA: 35.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	6.34
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-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?

The IUPAC name of 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium (CID 71717584) is 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium.

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

The canonical SMILES for 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium is CCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C.

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

The InChIKey is ZNIQEGWJQOKDMF-WYMLVPIESA-N. The full InChI is InChI=1S/C26H25NO2/c1-4-29-25-26(2,3)16-21(27(25)28)14-12-17-8-9-20-11-10-18-6-5-7-19-13-15-22(17)24(20)23(18)19/h5-15,25H,4,16H2,1-3H3/b14-12+.

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

2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium has a molecular weight of 383.49 g/mol, XLogP of 6.34, 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-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 71717584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).