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

C28H29NO4 — CID 71718195

IUPAC2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol
SMILESCC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCOCCO
InChIInChI=1S/C28H29NO4/c1-28(2)18-23(29(31)27(28)33-17-16-32-15-14-30)12-10-19-6-7-22-9-8-20-4-3-5-21-11-13-24(19)26(22)25(20)21/h3-13,27,30H,14-18H2,1-2H3/b12-10+
InChIKeyLJDZSAFFMBDETK-ZRDIBKRKSA-N
MW443.54 g/mol
LogP5.33
Rot. Bonds8

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

2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol (PubChem CID 71718195) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol
PubChem CID71718195
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol
SMILESCC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCOCCO
InChIInChI=1S/C28H29NO4/c1-28(2)18-23(29(31)27(28)33-17-16-32-15-14-30)12-10-19-6-7-22-9-8-20-4-3-5-21-11-13-24(19)26(22)25(20)21/h3-13,27,30H,14-18H2,1-2H3/b12-10+
InChIKeyLJDZSAFFMBDETK-ZRDIBKRKSA-N
XLogP5.33
TPSA64.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol (CID 71718195) is 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol is CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCOCCO.
What is the InChIKey of 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol?
The InChIKey is LJDZSAFFMBDETK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C28H29NO4/c1-28(2)18-23(29(31)27(28)33-17-16-32-15-14-30)12-10-19-6-7-22-9-8-20-4-3-5-21-11-13-24(19)26(22)25(20)21/h3-13,27,30H,14-18H2,1-2H3/b12-10+.
What are the key properties of 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol?
2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol has a molecular weight of 443.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethoxy]ethanol is sourced from PubChem (CID 71718195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).