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

C23H23NO2 — CID 71716953

IUPAC2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCOC1[N+]([O-])=C(/C=C/c2cc3ccccc3c3ccccc23)CC1(C)C
InChIInChI=1S/C23H23NO2/c1-23(2)15-18(24(25)22(23)26-3)13-12-17-14-16-8-4-5-9-19(16)21-11-7-6-10-20(17)21/h4-14,22H,15H2,1-3H3/b13-12+
InChIKeyBYPOMHXMDBPSNA-OUKQBFOZSA-N
MW345.44 g/mol
LogP5.36
Rot. Bonds3

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

2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium (PubChem CID 71716953) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium
PubChem CID71716953
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCOC1[N+]([O-])=C(/C=C/c2cc3ccccc3c3ccccc23)CC1(C)C
InChIInChI=1S/C23H23NO2/c1-23(2)15-18(24(25)22(23)26-3)13-12-17-14-16-8-4-5-9-19(16)21-11-7-6-10-20(17)21/h4-14,22H,15H2,1-3H3/b13-12+
InChIKeyBYPOMHXMDBPSNA-OUKQBFOZSA-N
XLogP5.36
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium?
The IUPAC name of 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium (CID 71716953) is 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium?
The canonical SMILES for 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium is COC1[N+]([O-])=C(/C=C/c2cc3ccccc3c3ccccc23)CC1(C)C.
What is the InChIKey of 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium?
The InChIKey is BYPOMHXMDBPSNA-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H23NO2/c1-23(2)15-18(24(25)22(23)26-3)13-12-17-14-16-8-4-5-9-19(16)21-11-7-6-10-20(17)21/h4-14,22H,15H2,1-3H3/b13-12+.
What are the key properties of 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium?
2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium has a molecular weight of 345.44 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenanthren-9-ylethenyl]-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 71716953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).