2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate

C88H178N4O6 — CID 168851339

IUPAC2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCOC(=O)CCN(CCO)CCN(CCO)CCC(=O)OCCN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C88H178N4O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-89(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81-85-97-87(95)69-75-91(79-83-93)77-78-92(80-84-94)76-70-88(96)98-86-82-90(73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h93-94H,5-86H2,1-4H3
InChIKeyPBYBIDXYZQYDGH-UHFFFAOYSA-N
MW1388.41 g/mol
LogP25.09
Rot. Bonds87

About 2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate

2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate (PubChem CID 168851339) has the molecular formula C88H178N4O6 and a molecular weight of 1388.41 g/mol. Its IUPAC name is 2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate.

Molecular Properties

Compound Name2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
PubChem CID168851339
Molecular FormulaC88H178N4O6
Molecular Weight1388.41 g/mol
Exact Mass1387.37
IUPAC Name2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCOC(=O)CCN(CCO)CCN(CCO)CCC(=O)OCCN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C88H178N4O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-89(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81-85-97-87(95)69-75-91(79-83-93)77-78-92(80-84-94)76-70-88(96)98-86-82-90(73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h93-94H,5-86H2,1-4H3
InChIKeyPBYBIDXYZQYDGH-UHFFFAOYSA-N
XLogP25.09
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds87
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001388.41
LogP ≤ 525.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503
2-[dodecyl(2-hydroxyethyl)amino]ethyl acetate
CID 138394684
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182869
4-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl] 1-O-undecyl butanedioate
CID 167427672
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133

Frequently Asked Questions

What is the IUPAC name of 2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate?
The IUPAC name of 2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate (CID 168851339) is 2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate.
What is the SMILES notation for 2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate?
The canonical SMILES for 2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCOC(=O)CCN(CCO)CCN(CCO)CCC(=O)OCCN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate?
The InChIKey is PBYBIDXYZQYDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H178N4O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-89(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81-85-97-87(95)69-75-91(79-83-93)77-78-92(80-84-94)76-70-88(96)98-86-82-90(73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h93-94H,5-86H2,1-4H3.
What are the key properties of 2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate?
2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate has a molecular weight of 1388.41 g/mol, XLogP of 25.09, 87 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate is sourced from PubChem (CID 168851339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).