4-benzyl-4-butylmorpholin-4-ium bromide

C15H24BrNO — CID 13198103

IUPAC4-benzyl-4-butylmorpholin-4-ium bromide
SMILESCCCC[N+]1(Cc2ccccc2)CCOCC1.[Br-]
InChIInChI=1S/C15H24NO.BrH/c1-2-3-9-16(10-12-17-13-11-16)14-15-7-5-4-6-8-15;/h4-8H,2-3,9-14H2,1H3;1H/q+1;/p-1
InChIKeyWMNOWDKRHNPQEX-UHFFFAOYSA-M
MW314.27 g/mol
LogP-0.16
Rot. Bonds5

About 4-benzyl-4-butylmorpholin-4-ium bromide

4-benzyl-4-butylmorpholin-4-ium bromide (PubChem CID 13198103) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 4-benzyl-4-butylmorpholin-4-ium bromide.

Molecular Properties

Compound Name4-benzyl-4-butylmorpholin-4-ium bromide
PubChem CID13198103
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name4-benzyl-4-butylmorpholin-4-ium bromide
SMILESCCCC[N+]1(Cc2ccccc2)CCOCC1.[Br-]
InChIInChI=1S/C15H24NO.BrH/c1-2-3-9-16(10-12-17-13-11-16)14-15-7-5-4-6-8-15;/h4-8H,2-3,9-14H2,1H3;1H/q+1;/p-1
InChIKeyWMNOWDKRHNPQEX-UHFFFAOYSA-M
XLogP-0.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol
CID 43842233
4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium
CID 158251887
1-benzyl-1-ethylaziridin-1-ium
CID 23618154
4-dodecyl-4-hexylmorpholin-4-ium
CID 158333828
4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium
CID 161144518
ethylbenzene;hexane;oxolane
CID 86585711
4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium
CID 160919198
4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one
CID 68627448
1-benzyl-1-(2-butoxypropyl)piperidin-1-ium
CID 22415986
magnesium;oxolane;propylbenzene;dibromide
CID 174718699
1,1-dibenzylazepan-1-ium
CID 21458884
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
CID 45283755

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-butylmorpholin-4-ium bromide?
The IUPAC name of 4-benzyl-4-butylmorpholin-4-ium bromide (CID 13198103) is 4-benzyl-4-butylmorpholin-4-ium bromide.
What is the SMILES notation for 4-benzyl-4-butylmorpholin-4-ium bromide?
The canonical SMILES for 4-benzyl-4-butylmorpholin-4-ium bromide is CCCC[N+]1(Cc2ccccc2)CCOCC1.[Br-].
What is the InChIKey of 4-benzyl-4-butylmorpholin-4-ium bromide?
The InChIKey is WMNOWDKRHNPQEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24NO.BrH/c1-2-3-9-16(10-12-17-13-11-16)14-15-7-5-4-6-8-15;/h4-8H,2-3,9-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-benzyl-4-butylmorpholin-4-ium bromide?
4-benzyl-4-butylmorpholin-4-ium bromide has a molecular weight of 314.27 g/mol, XLogP of -0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-butylmorpholin-4-ium bromide is sourced from PubChem (CID 13198103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).