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

C24H21NO — CID 71719995

IUPAC3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1
InChIInChI=1S/C24H21NO/c1-24(2)14-20(25(26)15-24)12-10-16-6-7-19-9-8-17-4-3-5-18-11-13-21(16)23(19)22(17)18/h3-13H,14-15H2,1-2H3/b12-10+
InChIKeyTWBSBCYRADKEEN-ZRDIBKRKSA-N
MW339.44 g/mol
LogP5.98
Rot. Bonds2

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

3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium (PubChem CID 71719995) has the molecular formula C24H21NO and a molecular weight of 339.44 g/mol. Its IUPAC name is 3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
PubChem CID71719995
Molecular FormulaC24H21NO
Molecular Weight339.44 g/mol
Exact Mass339.16
IUPAC Name3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1
InChIInChI=1S/C24H21NO/c1-24(2)14-20(25(26)15-24)12-10-16-6-7-19-9-8-17-4-3-5-18-11-13-21(16)23(19)22(17)18/h3-13H,14-15H2,1-2H3/b12-10+
InChIKeyTWBSBCYRADKEEN-ZRDIBKRKSA-N
XLogP5.98
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
The IUPAC name of 3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium (CID 71719995) is 3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium.
What is the SMILES notation for 3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
The canonical SMILES for 3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium is CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1.
What is the InChIKey of 3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
The InChIKey is TWBSBCYRADKEEN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H21NO/c1-24(2)14-20(25(26)15-24)12-10-16-6-7-19-9-8-17-4-3-5-18-11-13-21(16)23(19)22(17)18/h3-13H,14-15H2,1-2H3/b12-10+.
What are the key properties of 3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium has a molecular weight of 339.44 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 71719995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).