[2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate

C40H78N2O6 — CID 19361179

IUPAC[2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)NCCN(C)C
InChIInChI=1S/C40H78N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(43)46-35-37(48-40(45)41-33-34-42(3)4)36-47-39(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,41,45)
InChIKeyVNHULZKTGBGFBK-UHFFFAOYSA-N
MW683.07 g/mol
LogP10.69
Rot. Bonds36

About [2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate

[2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 19361179) has the molecular formula C40H78N2O6 and a molecular weight of 683.07 g/mol. Its IUPAC name is [2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate
PubChem CID19361179
Molecular FormulaC40H78N2O6
Molecular Weight683.07 g/mol
Exact Mass682.59
IUPAC Name[2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)NCCN(C)C
InChIInChI=1S/C40H78N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(43)46-35-37(48-40(45)41-33-34-42(3)4)36-47-39(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,41,45)
InChIKeyVNHULZKTGBGFBK-UHFFFAOYSA-N
XLogP10.69
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.07
LogP ≤ 510.69
H-Bond Donors ≤ 51
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

[2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 86751865
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
[2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate
CID 176951923
(3-decanoyloxy-2-octadecanoyloxypropyl) octadecanoate
CID 156589044
[(2S)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] icosanoate
CID 131816855
[(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] pentadecanoate
CID 131778992
[(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131815608
2,3-di(pentadecanoyloxy)propyl dotriacontanoate
CID 165181556
(3-hexadecanoyloxy-2-pentacosanoyloxypropyl) tritriacontanoate
CID 165223513
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) docosanoate
CID 138217258
(2-heptadecanoyloxy-3-tridecanoyloxypropyl) henicosanoate
CID 138270899
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278

Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate (CID 19361179) is [2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)NCCN(C)C.
What is the InChIKey of [2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is VNHULZKTGBGFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(43)46-35-37(48-40(45)41-33-34-42(3)4)36-47-39(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,41,45).
What are the key properties of [2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate?
[2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 683.07 g/mol, XLogP of 10.69, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 19361179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).