2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate

C35H70N2O4 — CID 87792051

IUPAC2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCN(CCCN(CC)CC)CCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H70N2O4/c1-5-9-11-13-15-17-19-21-23-26-34(38)40-32-30-37(29-25-28-36(7-3)8-4)31-33-41-35(39)27-24-22-20-18-16-14-12-10-6-2/h5-33H2,1-4H3
InChIKeyOTHBKBMSXJYJKC-UHFFFAOYSA-N
MW582.96 g/mol
LogP8.95
Rot. Bonds32

About 2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate

2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate (PubChem CID 87792051) has the molecular formula C35H70N2O4 and a molecular weight of 582.96 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
PubChem CID87792051
Molecular FormulaC35H70N2O4
Molecular Weight582.96 g/mol
Exact Mass582.53
IUPAC Name2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCN(CCCN(CC)CC)CCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H70N2O4/c1-5-9-11-13-15-17-19-21-23-26-34(38)40-32-30-37(29-25-28-36(7-3)8-4)31-33-41-35(39)27-24-22-20-18-16-14-12-10-6-2/h5-33H2,1-4H3
InChIKeyOTHBKBMSXJYJKC-UHFFFAOYSA-N
XLogP8.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 58.95
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

2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
3-(diethylamino)propyl octadecanoate
CID 139896219
2-(diethylamino)ethyl pentanoate
CID 14795466
2-(diethylamino)ethyl hexanoate;2,3-dihydroxybutanedioic acid
CID 162304466
2-[bis(2-chloroethyl)amino]ethyl hexanoate
CID 14580000
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
The IUPAC name of 2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate (CID 87792051) is 2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate.
What is the SMILES notation for 2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
The canonical SMILES for 2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCN(CCCN(CC)CC)CCOC(=O)CCCCCCCCCCC.
What is the InChIKey of 2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
The InChIKey is OTHBKBMSXJYJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N2O4/c1-5-9-11-13-15-17-19-21-23-26-34(38)40-32-30-37(29-25-28-36(7-3)8-4)31-33-41-35(39)27-24-22-20-18-16-14-12-10-6-2/h5-33H2,1-4H3.
What are the key properties of 2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate has a molecular weight of 582.96 g/mol, XLogP of 8.95, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate is sourced from PubChem (CID 87792051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).