undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate

C42H82N2O6 — CID 176809018

IUPACundecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)OCCCN(CC)CC
InChIInChI=1S/C42H82N2O6/c1-6-11-14-17-20-21-22-25-28-37-48-40(45)32-35-44(42(47)49-38-29-34-43(9-4)10-5)36-33-41(46)50-39(30-26-23-18-15-12-7-2)31-27-24-19-16-13-8-3/h39H,6-38H2,1-5H3
InChIKeyYXWFSZVRSLCNLK-UHFFFAOYSA-N
MW711.13 g/mol
LogP11.42
Rot. Bonds37

About undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate

undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate (PubChem CID 176809018) has the molecular formula C42H82N2O6 and a molecular weight of 711.13 g/mol. Its IUPAC name is undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Nameundecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate
PubChem CID176809018
Molecular FormulaC42H82N2O6
Molecular Weight711.13 g/mol
Exact Mass710.62
IUPAC Nameundecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)OCCCN(CC)CC
InChIInChI=1S/C42H82N2O6/c1-6-11-14-17-20-21-22-25-28-37-48-40(45)32-35-44(42(47)49-38-29-34-43(9-4)10-5)36-33-41(46)50-39(30-26-23-18-15-12-7-2)31-27-24-19-16-13-8-3/h39H,6-38H2,1-5H3
InChIKeyYXWFSZVRSLCNLK-UHFFFAOYSA-N
XLogP11.42
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.13
LogP ≤ 511.42
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

ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 155720658
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 167362028
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
CID 177370562
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate
CID 167133535
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074

Frequently Asked Questions

What is the IUPAC name of undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate?
The IUPAC name of undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate (CID 176809018) is undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate is CCCCCCCCCCCOC(=O)CCN(CCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)OCCCN(CC)CC.
What is the InChIKey of undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate?
The InChIKey is YXWFSZVRSLCNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82N2O6/c1-6-11-14-17-20-21-22-25-28-37-48-40(45)32-35-44(42(47)49-38-29-34-43(9-4)10-5)36-33-41(46)50-39(30-26-23-18-15-12-7-2)31-27-24-19-16-13-8-3/h39H,6-38H2,1-5H3.
What are the key properties of undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate?
undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate has a molecular weight of 711.13 g/mol, XLogP of 11.42, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 3-[3-(diethylamino)propoxycarbonyl-(3-heptadecan-9-yloxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 176809018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).