2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate

C41H85N3O4 — CID 10168816

IUPAC2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate
SMILESCCCCCCCCCCCCCCOCC(COC(=O)CNCCCCNCCCNC)OCCCCCCCCCCCCCC
InChIInChI=1S/C41H85N3O4/c1-4-6-8-10-12-14-16-18-20-22-24-28-35-46-38-40(47-36-29-25-23-21-19-17-15-13-11-9-7-5-2)39-48-41(45)37-44-33-27-26-32-43-34-30-31-42-3/h40,42-44H,4-39H2,1-3H3
InChIKeyJUQFOQBYMMXYKI-UHFFFAOYSA-N
MW684.15 g/mol
LogP9.90
Rot. Bonds42

About 2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate

2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate (PubChem CID 10168816) has the molecular formula C41H85N3O4 and a molecular weight of 684.15 g/mol. Its IUPAC name is 2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate.

Molecular Properties

Compound Name2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate
PubChem CID10168816
Molecular FormulaC41H85N3O4
Molecular Weight684.15 g/mol
Exact Mass683.65
IUPAC Name2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate
SMILESCCCCCCCCCCCCCCOCC(COC(=O)CNCCCCNCCCNC)OCCCCCCCCCCCCCC
InChIInChI=1S/C41H85N3O4/c1-4-6-8-10-12-14-16-18-20-22-24-28-35-46-38-40(47-36-29-25-23-21-19-17-15-13-11-9-7-5-2)39-48-41(45)37-44-33-27-26-32-43-34-30-31-42-3/h40,42-44H,4-39H2,1-3H3
InChIKeyJUQFOQBYMMXYKI-UHFFFAOYSA-N
XLogP9.90
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.15
LogP ≤ 59.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-didecoxypropyl decanoate
CID 87344729
butyl 2-(octylamino)acetate
CID 115567498
2-[[2-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]amino]ethyl 2-(2-methoxyethylamino)acetate
CID 166948438
N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine
CID 158320310
N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine
CID 122684129
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl 2-[2-(1-amino-2-methoxyethoxy)ethylamino]acetate
CID 166948476
2,3-didodecoxy-N-methylpropan-1-amine
CID 170032981
[(2R)-2,3-dihexadecoxypropyl] 3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 170658360
2-[[2-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]amino]propyl 2-(2-methoxyethylamino)acetate
CID 166948419

Frequently Asked Questions

What is the IUPAC name of 2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate?
The IUPAC name of 2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate (CID 10168816) is 2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate.
What is the SMILES notation for 2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate?
The canonical SMILES for 2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate is CCCCCCCCCCCCCCOCC(COC(=O)CNCCCCNCCCNC)OCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate?
The InChIKey is JUQFOQBYMMXYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H85N3O4/c1-4-6-8-10-12-14-16-18-20-22-24-28-35-46-38-40(47-36-29-25-23-21-19-17-15-13-11-9-7-5-2)39-48-41(45)37-44-33-27-26-32-43-34-30-31-42-3/h40,42-44H,4-39H2,1-3H3.
What are the key properties of 2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate?
2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate has a molecular weight of 684.15 g/mol, XLogP of 9.90, 42 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(tetradecoxy)propyl 2-[4-[3-(methylamino)propylamino]butylamino]acetate is sourced from PubChem (CID 10168816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).