methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide

C24H31BrFNO3 — CID 160771844

IUPACmethyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide
SMILESCOC(=O)c1cccc(F)c1OCC[N+]1(Cc2ccccc2)CCCCCCC1.[Br-]
InChIInChI=1S/C24H31FNO3.BrH/c1-28-24(27)21-13-10-14-22(25)23(21)29-18-17-26(15-8-3-2-4-9-16-26)19-20-11-6-5-7-12-20;/h5-7,10-14H,2-4,8-9,15-19H2,1H3;1H/q+1;/p-1
InChIKeyLHNPCRMUCPGBMY-UHFFFAOYSA-M
MW480.42 g/mol
LogP1.98
Rot. Bonds7

About methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide

methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide (PubChem CID 160771844) has the molecular formula C24H31BrFNO3 and a molecular weight of 480.42 g/mol. Its IUPAC name is methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide.

Molecular Properties

Compound Namemethyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide
PubChem CID160771844
Molecular FormulaC24H31BrFNO3
Molecular Weight480.42 g/mol
Exact Mass479.15
IUPAC Namemethyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide
SMILESCOC(=O)c1cccc(F)c1OCC[N+]1(Cc2ccccc2)CCCCCCC1.[Br-]
InChIInChI=1S/C24H31FNO3.BrH/c1-28-24(27)21-13-10-14-22(25)23(21)29-18-17-26(15-8-3-2-4-9-16-26)19-20-11-6-5-7-12-20;/h5-7,10-14H,2-4,8-9,15-19H2,1H3;1H/q+1;/p-1
InChIKeyLHNPCRMUCPGBMY-UHFFFAOYSA-M
XLogP1.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide?
The IUPAC name of methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide (CID 160771844) is methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide.
What is the SMILES notation for methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide?
The canonical SMILES for methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide is COC(=O)c1cccc(F)c1OCC[N+]1(Cc2ccccc2)CCCCCCC1.[Br-].
What is the InChIKey of methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide?
The InChIKey is LHNPCRMUCPGBMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31FNO3.BrH/c1-28-24(27)21-13-10-14-22(25)23(21)29-18-17-26(15-8-3-2-4-9-16-26)19-20-11-6-5-7-12-20;/h5-7,10-14H,2-4,8-9,15-19H2,1H3;1H/q+1;/p-1.
What are the key properties of methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide?
methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide has a molecular weight of 480.42 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide is sourced from PubChem (CID 160771844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).