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

C26H25NO3 — CID 71718788

IUPAC2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol
SMILESCC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCO
InChIInChI=1S/C26H25NO3/c1-26(2)16-21(27(29)25(26)30-15-14-28)12-10-17-6-7-20-9-8-18-4-3-5-19-11-13-22(17)24(20)23(18)19/h3-13,25,28H,14-16H2,1-2H3/b12-10+
InChIKeyLMFOMMYDROZBAP-ZRDIBKRKSA-N
MW399.49 g/mol
LogP5.31
Rot. Bonds5

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

2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol (PubChem CID 71718788) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol
PubChem CID71718788
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol
SMILESCC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCO
InChIInChI=1S/C26H25NO3/c1-26(2)16-21(27(29)25(26)30-15-14-28)12-10-17-6-7-20-9-8-18-4-3-5-19-11-13-22(17)24(20)23(18)19/h3-13,25,28H,14-16H2,1-2H3/b12-10+
InChIKeyLMFOMMYDROZBAP-ZRDIBKRKSA-N
XLogP5.31
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol?
The IUPAC name of 2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol (CID 71718788) is 2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol.
What is the SMILES notation for 2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol?
The canonical SMILES for 2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol is CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCO.
What is the InChIKey of 2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol?
The InChIKey is LMFOMMYDROZBAP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H25NO3/c1-26(2)16-21(27(29)25(26)30-15-14-28)12-10-17-6-7-20-9-8-18-4-3-5-19-11-13-22(17)24(20)23(18)19/h3-13,25,28H,14-16H2,1-2H3/b12-10+.
What are the key properties of 2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol?
2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol has a molecular weight of 399.49 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethanol is sourced from PubChem (CID 71718788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).