6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate

C20H22BrN3O2 — CID 46201015

IUPAC6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate
SMILESCc1ccc(-c2cc(/C([O-])=N/CC[N+](C)(C)C)c3cc(Br)ccc3n2)o1
InChIInChI=1S/C20H22BrN3O2/c1-13-5-8-19(26-13)18-12-16(20(25)22-9-10-24(2,3)4)15-11-14(21)6-7-17(15)23-18/h5-8,11-12H,9-10H2,1-4H3
InChIKeyVCBUUAJILFOSPY-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.38
Rot. Bonds5

About 6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate

6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate (PubChem CID 46201015) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate.

Molecular Properties

Compound Name6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate
PubChem CID46201015
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate
SMILESCc1ccc(-c2cc(/C([O-])=N/CC[N+](C)(C)C)c3cc(Br)ccc3n2)o1
InChIInChI=1S/C20H22BrN3O2/c1-13-5-8-19(26-13)18-12-16(20(25)22-9-10-24(2,3)4)15-11-14(21)6-7-17(15)23-18/h5-8,11-12H,9-10H2,1-4H3
InChIKeyVCBUUAJILFOSPY-UHFFFAOYSA-N
XLogP3.38
TPSA61.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate?
The IUPAC name of 6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate (CID 46201015) is 6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate.
What is the SMILES notation for 6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate?
The canonical SMILES for 6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate is Cc1ccc(-c2cc(/C([O-])=N/CC[N+](C)(C)C)c3cc(Br)ccc3n2)o1.
What is the InChIKey of 6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate?
The InChIKey is VCBUUAJILFOSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-13-5-8-19(26-13)18-12-16(20(25)22-9-10-24(2,3)4)15-11-14(21)6-7-17(15)23-18/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate?
6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate has a molecular weight of 416.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(5-methylfuran-2-yl)-N-[2-(trimethylazaniumyl)ethyl]quinoline-4-carboximidate is sourced from PubChem (CID 46201015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).