[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate

C37H71NO6 — CID 19361151

IUPAC[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCN(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H71NO6/c1-5-7-9-11-13-15-17-19-21-23-25-28-35(39)42-32-34(33-43-36(40)30-27-31-38(3)4)44-37(41)29-26-24-22-20-18-16-14-12-10-8-6-2/h34H,5-33H2,1-4H3
InChIKeySHNBPRDQTVCALA-UHFFFAOYSA-N
MW625.98 g/mol
LogP9.73
Rot. Bonds33

About [3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate

[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 19361151) has the molecular formula C37H71NO6 and a molecular weight of 625.98 g/mol. Its IUPAC name is [3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID19361151
Molecular FormulaC37H71NO6
Molecular Weight625.98 g/mol
Exact Mass625.53
IUPAC Name[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCN(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H71NO6/c1-5-7-9-11-13-15-17-19-21-23-25-28-35(39)42-32-34(33-43-36(40)30-27-31-38(3)4)44-37(41)29-26-24-22-20-18-16-14-12-10-8-6-2/h34H,5-33H2,1-4H3
InChIKeySHNBPRDQTVCALA-UHFFFAOYSA-N
XLogP9.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.98
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate 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

1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
(2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate
CID 165185426
[(2S)-1-heptadecanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808878
(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
CID 165222127
(2-docosanoyloxy-3-nonadecanoyloxypropyl) dotriacontanoate
CID 165319979
(2-nonadecanoyloxy-3-octadecanoyloxypropyl) pentatriacontanoate
CID 165300955
[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate
CID 146171230
[(2R)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] henicosanoate
CID 131773792
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate
CID 131806215
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] docosanoate
CID 56937485
[(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate
CID 131772639

Frequently Asked Questions

What is the IUPAC name of [3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate (CID 19361151) is [3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCN(C)C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is SHNBPRDQTVCALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NO6/c1-5-7-9-11-13-15-17-19-21-23-25-28-35(39)42-32-34(33-43-36(40)30-27-31-38(3)4)44-37(41)29-26-24-22-20-18-16-14-12-10-8-6-2/h34H,5-33H2,1-4H3.
What are the key properties of [3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate?
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 625.98 g/mol, XLogP of 9.73, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 19361151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).