[4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate

C36H70N2O5 — CID 138657786

IUPAC[4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCN(COC(=O)CCCCCCCCCCCCC)C(=O)CCCN(C)C
InChIInChI=1S/C36H70N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-29-35(40)42-32-38(34(39)28-27-31-37(3)4)33-43-36(41)30-26-24-22-20-18-16-14-12-10-8-6-2/h5-33H2,1-4H3
InChIKeyOKHJWSVFJCAWEF-UHFFFAOYSA-N
MW610.97 g/mol
LogP9.56
Rot. Bonds32

About [4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate

[4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate (PubChem CID 138657786) has the molecular formula C36H70N2O5 and a molecular weight of 610.97 g/mol. Its IUPAC name is [4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate.

Molecular Properties

Compound Name[4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate
PubChem CID138657786
Molecular FormulaC36H70N2O5
Molecular Weight610.97 g/mol
Exact Mass610.53
IUPAC Name[4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCN(COC(=O)CCCCCCCCCCCCC)C(=O)CCCN(C)C
InChIInChI=1S/C36H70N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-29-35(40)42-32-38(34(39)28-27-31-37(3)4)33-43-36(41)30-26-24-22-20-18-16-14-12-10-8-6-2/h5-33H2,1-4H3
InChIKeyOKHJWSVFJCAWEF-UHFFFAOYSA-N
XLogP9.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.97
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate
CID 144532107
[3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate
CID 138658365
N,N-bis[3-(dimethylamino)propyl]decanamide
CID 86204992
ethyl 7-(dimethylamino)heptanoate
CID 170069476
butyl 4-(dimethylamino)butanoate
CID 89434908
propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155015588
2-[dodecanoyl(methyl)amino]ethyl dodecanoate
CID 87794388
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate?
The IUPAC name of [4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate (CID 138657786) is [4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate.
What is the SMILES notation for [4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate?
The canonical SMILES for [4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCN(COC(=O)CCCCCCCCCCCCC)C(=O)CCCN(C)C.
What is the InChIKey of [4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate?
The InChIKey is OKHJWSVFJCAWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2O5/c1-5-7-9-11-13-15-17-19-21-23-25-29-35(40)42-32-38(34(39)28-27-31-37(3)4)33-43-36(41)30-26-24-22-20-18-16-14-12-10-8-6-2/h5-33H2,1-4H3.
What are the key properties of [4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate?
[4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate has a molecular weight of 610.97 g/mol, XLogP of 9.56, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate is sourced from PubChem (CID 138657786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).