N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate

C21H28FN2O4+ — CID 102320864

IUPACN-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate
SMILESC[N+](C)(C)CC/C([O-])=N/c1ccc(OCC([OH2+])COc2ccc(F)cc2)cc1
InChIInChI=1S/C21H27FN2O4/c1-24(2,3)13-12-21(26)23-17-6-10-20(11-7-17)28-15-18(25)14-27-19-8-4-16(22)5-9-19/h4-11,18,25H,12-15H2,1-3H3/p+1
InChIKeyUWYVPQFVIWYRBT-UHFFFAOYSA-O
MW391.46 g/mol
LogP1.86
Rot. Bonds10

About N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate

N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate (PubChem CID 102320864) has the molecular formula C21H28FN2O4+ and a molecular weight of 391.46 g/mol. Its IUPAC name is N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate.

Molecular Properties

Compound NameN-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate
PubChem CID102320864
Molecular FormulaC21H28FN2O4+
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC NameN-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate
SMILESC[N+](C)(C)CC/C([O-])=N/c1ccc(OCC([OH2+])COc2ccc(F)cc2)cc1
InChIInChI=1S/C21H27FN2O4/c1-24(2,3)13-12-21(26)23-17-6-10-20(11-7-17)28-15-18(25)14-27-19-8-4-16(22)5-9-19/h4-11,18,25H,12-15H2,1-3H3/p+1
InChIKeyUWYVPQFVIWYRBT-UHFFFAOYSA-O
XLogP1.86
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate?
The IUPAC name of N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate (CID 102320864) is N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate.
What is the SMILES notation for N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate?
The canonical SMILES for N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate is C[N+](C)(C)CC/C([O-])=N/c1ccc(OCC([OH2+])COc2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate?
The InChIKey is UWYVPQFVIWYRBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27FN2O4/c1-24(2,3)13-12-21(26)23-17-6-10-20(11-7-17)28-15-18(25)14-27-19-8-4-16(22)5-9-19/h4-11,18,25H,12-15H2,1-3H3/p+1.
What are the key properties of N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate?
N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate has a molecular weight of 391.46 g/mol, XLogP of 1.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-fluorophenoxy)-2-oxoniopropoxy]phenyl]-3-(trimethylazaniumyl)propanimidate is sourced from PubChem (CID 102320864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).