[1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate

C36H68N2O5 — CID 166979757

IUPAC[1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)CCN(C(=O)CCN(C)C)CC1
InChIInChI=1S/C36H68N2O5/c1-5-7-9-11-13-15-17-19-21-23-34(40)42-31-36(26-29-38(30-27-36)33(39)25-28-37(3)4)32-43-35(41)24-22-20-18-16-14-12-10-8-6-2/h5-32H2,1-4H3
InChIKeyRUXSDXMCSSCPAS-UHFFFAOYSA-N
MW608.95 g/mol
LogP8.48
Rot. Bonds27

About [1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate

[1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate (PubChem CID 166979757) has the molecular formula C36H68N2O5 and a molecular weight of 608.95 g/mol. Its IUPAC name is [1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate.

Molecular Properties

Compound Name[1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate
PubChem CID166979757
Molecular FormulaC36H68N2O5
Molecular Weight608.95 g/mol
Exact Mass608.51
IUPAC Name[1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)CCN(C(=O)CCN(C)C)CC1
InChIInChI=1S/C36H68N2O5/c1-5-7-9-11-13-15-17-19-21-23-34(40)42-31-36(26-29-38(30-27-36)33(39)25-28-37(3)4)32-43-35(41)24-22-20-18-16-14-12-10-8-6-2/h5-32H2,1-4H3
InChIKeyRUXSDXMCSSCPAS-UHFFFAOYSA-N
XLogP8.48
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.95
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-hexylamino]propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate
CID 166979740
pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
CID 142498838
1-(4-hydroxy-4-methylpiperidin-1-yl)nonan-1-one
CID 80707384
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
dodecyl 3-(dimethylamino)propanoate
CID 11483031
[2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate
CID 177314962
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
ethyl 7-(dimethylamino)heptanoate
CID 170069476
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
ethyl 1-[3-(dimethylamino)propanoyl]piperidine-4-carboxylate
CID 170985512
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate?
The IUPAC name of [1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate (CID 166979757) is [1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate.
What is the SMILES notation for [1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate?
The canonical SMILES for [1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCCCCCC)CCN(C(=O)CCN(C)C)CC1.
What is the InChIKey of [1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate?
The InChIKey is RUXSDXMCSSCPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N2O5/c1-5-7-9-11-13-15-17-19-21-23-34(40)42-31-36(26-29-38(30-27-36)33(39)25-28-37(3)4)32-43-35(41)24-22-20-18-16-14-12-10-8-6-2/h5-32H2,1-4H3.
What are the key properties of [1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate?
[1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate has a molecular weight of 608.95 g/mol, XLogP of 8.48, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate is sourced from PubChem (CID 166979757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).