1-phenanthridin-5-ium-5-ylbutan-2-one

C17H16NO+ — CID 172643796

IUPAC1-phenanthridin-5-ium-5-ylbutan-2-one
SMILESCCC(=O)C[n+]1cc2ccccc2c2ccccc21
InChIInChI=1S/C17H16NO/c1-2-14(19)12-18-11-13-7-3-4-8-15(13)16-9-5-6-10-17(16)18/h3-11H,2,12H2,1H3/q+1
InChIKeyICJVHWDQGLBVEO-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.26
Rot. Bonds3

About 1-phenanthridin-5-ium-5-ylbutan-2-one

1-phenanthridin-5-ium-5-ylbutan-2-one (PubChem CID 172643796) has the molecular formula C17H16NO+ and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-phenanthridin-5-ium-5-ylbutan-2-one.

Molecular Properties

Compound Name1-phenanthridin-5-ium-5-ylbutan-2-one
PubChem CID172643796
Molecular FormulaC17H16NO+
Molecular Weight250.32 g/mol
Exact Mass250.12
IUPAC Name1-phenanthridin-5-ium-5-ylbutan-2-one
SMILESCCC(=O)C[n+]1cc2ccccc2c2ccccc21
InChIInChI=1S/C17H16NO/c1-2-14(19)12-18-11-13-7-3-4-8-15(13)16-9-5-6-10-17(16)18/h3-11H,2,12H2,1H3/q+1
InChIKeyICJVHWDQGLBVEO-UHFFFAOYSA-N
XLogP3.26
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 1-phenanthridin-5-ium-5-ylbutan-2-one?
The IUPAC name of 1-phenanthridin-5-ium-5-ylbutan-2-one (CID 172643796) is 1-phenanthridin-5-ium-5-ylbutan-2-one.
What is the SMILES notation for 1-phenanthridin-5-ium-5-ylbutan-2-one?
The canonical SMILES for 1-phenanthridin-5-ium-5-ylbutan-2-one is CCC(=O)C[n+]1cc2ccccc2c2ccccc21.
What is the InChIKey of 1-phenanthridin-5-ium-5-ylbutan-2-one?
The InChIKey is ICJVHWDQGLBVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NO/c1-2-14(19)12-18-11-13-7-3-4-8-15(13)16-9-5-6-10-17(16)18/h3-11H,2,12H2,1H3/q+1.
What are the key properties of 1-phenanthridin-5-ium-5-ylbutan-2-one?
1-phenanthridin-5-ium-5-ylbutan-2-one has a molecular weight of 250.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenanthridin-5-ium-5-ylbutan-2-one is sourced from PubChem (CID 172643796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).