ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide

C13H26BrNO3 — CID 135319427

IUPACethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide
SMILESCCOC(=O)CCCCC[N+]1(C)CCOCC1.[Br-]
InChIInChI=1S/C13H26NO3.BrH/c1-3-17-13(15)7-5-4-6-8-14(2)9-11-16-12-10-14;/h3-12H2,1-2H3;1H/q+1;/p-1
InChIKeyQFOGGRVRSVPDAR-UHFFFAOYSA-M
MW324.26 g/mol
LogP-1.41
Rot. Bonds7

About ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide

ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide (PubChem CID 135319427) has the molecular formula C13H26BrNO3 and a molecular weight of 324.26 g/mol. Its IUPAC name is ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide.

Molecular Properties

Compound Nameethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide
PubChem CID135319427
Molecular FormulaC13H26BrNO3
Molecular Weight324.26 g/mol
Exact Mass323.11
IUPAC Nameethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide
SMILESCCOC(=O)CCCCC[N+]1(C)CCOCC1.[Br-]
InChIInChI=1S/C13H26NO3.BrH/c1-3-17-13(15)7-5-4-6-8-14(2)9-11-16-12-10-14;/h3-12H2,1-2H3;1H/q+1;/p-1
InChIKeyQFOGGRVRSVPDAR-UHFFFAOYSA-M
XLogP-1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 5-1.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate
CID 135319428
5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate
CID 10484596
diethyl icosanedioate
CID 5058538
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
diethyl hexanedioate
CID 160747628
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate
CID 88702434
trimethyl-[3-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-3-oxopropyl]azanium
CID 3029482
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide?
The IUPAC name of ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide (CID 135319427) is ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide.
What is the SMILES notation for ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide?
The canonical SMILES for ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide is CCOC(=O)CCCCC[N+]1(C)CCOCC1.[Br-].
What is the InChIKey of ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide?
The InChIKey is QFOGGRVRSVPDAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26NO3.BrH/c1-3-17-13(15)7-5-4-6-8-14(2)9-11-16-12-10-14;/h3-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide?
ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide has a molecular weight of 324.26 g/mol, XLogP of -1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide is sourced from PubChem (CID 135319427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).