1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium

C18H16NO+ — CID 45489160

IUPAC1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium
SMILESC[n+]1ccc(C2OC2c2ccccc2)c2ccccc21
InChIInChI=1S/C18H16NO/c1-19-12-11-15(14-9-5-6-10-16(14)19)18-17(20-18)13-7-3-2-4-8-13/h2-12,17-18H,1H3/q+1
InChIKeyOWKKQJKVOOETRD-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.48
Rot. Bonds2

About 1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium

1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium (PubChem CID 45489160) has the molecular formula C18H16NO+ and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium
PubChem CID45489160
Molecular FormulaC18H16NO+
Molecular Weight262.33 g/mol
Exact Mass262.12
IUPAC Name1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium
SMILESC[n+]1ccc(C2OC2c2ccccc2)c2ccccc21
InChIInChI=1S/C18H16NO/c1-19-12-11-15(14-9-5-6-10-16(14)19)18-17(20-18)13-7-3-2-4-8-13/h2-12,17-18H,1H3/q+1
InChIKeyOWKKQJKVOOETRD-UHFFFAOYSA-N
XLogP3.48
TPSA16.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium?
The IUPAC name of 1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium (CID 45489160) is 1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium.
What is the SMILES notation for 1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium?
The canonical SMILES for 1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium is C[n+]1ccc(C2OC2c2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium?
The InChIKey is OWKKQJKVOOETRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NO/c1-19-12-11-15(14-9-5-6-10-16(14)19)18-17(20-18)13-7-3-2-4-8-13/h2-12,17-18H,1H3/q+1.
What are the key properties of 1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium?
1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium has a molecular weight of 262.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium is sourced from PubChem (CID 45489160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).