5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate

C21H40N2O6+2 — CID 10484596

IUPAC5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate
SMILESC[N+]1(CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCOCC2)CCOCC1
InChIInChI=1S/C21H40N2O6/c1-22(10-16-26-17-11-22)8-6-20(24)28-14-4-3-5-15-29-21(25)7-9-23(2)12-18-27-19-13-23/h3-19H2,1-2H3/q+2
InChIKeyNWEZYLCLNBBJHX-UHFFFAOYSA-N
MW416.56 g/mol
LogP0.98
Rot. Bonds12

About 5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate

5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate (PubChem CID 10484596) has the molecular formula C21H40N2O6+2 and a molecular weight of 416.56 g/mol. Its IUPAC name is 5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate.

Molecular Properties

Compound Name5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate
PubChem CID10484596
Molecular FormulaC21H40N2O6+2
Molecular Weight416.56 g/mol
Exact Mass416.29
IUPAC Name5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate
SMILESC[N+]1(CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCOCC2)CCOCC1
InChIInChI=1S/C21H40N2O6/c1-22(10-16-26-17-11-22)8-6-20(24)28-14-4-3-5-15-29-21(25)7-9-23(2)12-18-27-19-13-23/h3-19H2,1-2H3/q+2
InChIKeyNWEZYLCLNBBJHX-UHFFFAOYSA-N
XLogP0.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide
CID 10032608
trimethyl-[3-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-3-oxopropyl]azanium
CID 3029482
butyl hexadecanoate;oxirane
CID 174596591
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate
CID 57191320
2-methyl-1-(4-methylmorpholin-4-ium-4-yl)propan-2-amine chloride
CID 67309791
decyl 2-[4-(2-morpholin-4-ylethyl)morpholin-4-ium-4-yl]acetate chloride
CID 44654754
N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide
CID 3023894
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
4-hexyl-4-methylmorpholin-4-ium hydroxide
CID 15768567

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate?
The IUPAC name of 5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate (CID 10484596) is 5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate.
What is the SMILES notation for 5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate?
The canonical SMILES for 5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate is C[N+]1(CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCOCC2)CCOCC1.
What is the InChIKey of 5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate?
The InChIKey is NWEZYLCLNBBJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O6/c1-22(10-16-26-17-11-22)8-6-20(24)28-14-4-3-5-15-29-21(25)7-9-23(2)12-18-27-19-13-23/h3-19H2,1-2H3/q+2.
What are the key properties of 5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate?
5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate has a molecular weight of 416.56 g/mol, XLogP of 0.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate is sourced from PubChem (CID 10484596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).