[4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate

C53H103NO6 — CID 175884636

IUPAC[4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)C(CN(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C53H103NO6/c1-6-9-12-15-18-21-24-25-26-27-30-32-35-38-41-44-52(56)59-48-49(47-58-51(55)43-40-37-34-31-28-22-19-16-13-10-7-2)50(46-54(4)5)60-53(57)45-42-39-36-33-29-23-20-17-14-11-8-3/h49-50H,6-48H2,1-5H3
InChIKeyNTPIRICUZHSZTK-UHFFFAOYSA-N
MW850.41 g/mol
LogP15.83
Rot. Bonds48

About [4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate

[4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate (PubChem CID 175884636) has the molecular formula C53H103NO6 and a molecular weight of 850.41 g/mol. Its IUPAC name is [4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate.

Molecular Properties

Compound Name[4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate
PubChem CID175884636
Molecular FormulaC53H103NO6
Molecular Weight850.41 g/mol
Exact Mass849.78
IUPAC Name[4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)C(CN(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C53H103NO6/c1-6-9-12-15-18-21-24-25-26-27-30-32-35-38-41-44-52(56)59-48-49(47-58-51(55)43-40-37-34-31-28-22-19-16-13-10-7-2)50(46-54(4)5)60-53(57)45-42-39-36-33-29-23-20-17-14-11-8-3/h49-50H,6-48H2,1-5H3
InChIKeyNTPIRICUZHSZTK-UHFFFAOYSA-N
XLogP15.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.41
LogP ≤ 515.83
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'}

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Related Compounds

[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate
CID 54334095
1-O-[3-(dimethylamino)-2-hydroxypropyl] 6-O-hexadecan-7-yl hexanedioate
CID 175624907
[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 123439877
[3-(dimethylamino)-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
CID 86685006
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
1-(dimethylamino)propan-2-yl decanoate
CID 25190133
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] nonadecanoate
CID 131778331
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] tetradecanoate
CID 131805386
[(2S)-2-dodecanoyloxy-3-pentadecanoyloxypropyl] docosanoate
CID 131809390
(3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate
CID 138295775
1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate
CID 87173362
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
CID 131779450

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate?
The IUPAC name of [4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate (CID 175884636) is [4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate.
What is the SMILES notation for [4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate?
The canonical SMILES for [4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)C(CN(C)C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate?
The InChIKey is NTPIRICUZHSZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H103NO6/c1-6-9-12-15-18-21-24-25-26-27-30-32-35-38-41-44-52(56)59-48-49(47-58-51(55)43-40-37-34-31-28-22-19-16-13-10-7-2)50(46-54(4)5)60-53(57)45-42-39-36-33-29-23-20-17-14-11-8-3/h49-50H,6-48H2,1-5H3.
What are the key properties of [4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate?
[4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate has a molecular weight of 850.41 g/mol, XLogP of 15.83, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)butyl] octadecanoate is sourced from PubChem (CID 175884636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).