1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone

C22H18NO2+ — CID 134974761

IUPAC1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
SMILESCOc1ccc(C(=O)C[n+]2cc3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H18NO2/c1-25-18-12-10-16(11-13-18)22(24)15-23-14-17-6-2-3-7-19(17)20-8-4-5-9-21(20)23/h2-14H,15H2,1H3/q+1
InChIKeyCTDSUIJVRZWOKA-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.17
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone

1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone (PubChem CID 134974761) has the molecular formula C22H18NO2+ and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
PubChem CID134974761
Molecular FormulaC22H18NO2+
Molecular Weight328.39 g/mol
Exact Mass328.13
IUPAC Name1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
SMILESCOc1ccc(C(=O)C[n+]2cc3ccccc3c3ccccc32)cc1
InChIInChI=1S/C22H18NO2/c1-25-18-12-10-16(11-13-18)22(24)15-23-14-17-6-2-3-7-19(17)20-8-4-5-9-21(20)23/h2-14H,15H2,1H3/q+1
InChIKeyCTDSUIJVRZWOKA-UHFFFAOYSA-N
XLogP4.17
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide
CID 11948764
1-phenanthridin-5-ium-5-ylbutan-2-one
CID 172643796
2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide
CID 45053213
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
1-(4-methoxyphenyl)-4-naphthalen-1-ylbutane-1,4-dione
CID 14529191
1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742230
1-(4-methoxyphenyl)-2-phthalazin-2-ium-2-ylethanone bromide
CID 10570429
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
1-(4-methoxyphenyl)-2-naphthalen-1-yloxyethanone
CID 896643
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone (CID 134974761) is 1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone is COc1ccc(C(=O)C[n+]2cc3ccccc3c3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone?
The InChIKey is CTDSUIJVRZWOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NO2/c1-25-18-12-10-16(11-13-18)22(24)15-23-14-17-6-2-3-7-19(17)20-8-4-5-9-21(20)23/h2-14H,15H2,1H3/q+1.
What are the key properties of 1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone?
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone has a molecular weight of 328.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone is sourced from PubChem (CID 134974761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).