2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate

C41H80N2O9 — CID 170389683

IUPAC2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate
SMILESCCCCCCC(CCCCCC)COC(=O)OCCN(CCNC(=O)CCOCCO)CCOC(=O)OCC(CCCCCC)CCCCCC
InChIInChI=1S/C41H80N2O9/c1-5-9-13-17-21-37(22-18-14-10-6-2)35-51-40(46)49-32-28-43(27-26-42-39(45)25-31-48-34-30-44)29-33-50-41(47)52-36-38(23-19-15-11-7-3)24-20-16-12-8-4/h37-38,44H,5-36H2,1-4H3,(H,42,45)
InChIKeyCMCDYWNBBNRXDD-UHFFFAOYSA-N
MW745.10 g/mol
LogP9.22
Rot. Bonds38

About 2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate

2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate (PubChem CID 170389683) has the molecular formula C41H80N2O9 and a molecular weight of 745.10 g/mol. Its IUPAC name is 2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate.

Molecular Properties

Compound Name2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate
PubChem CID170389683
Molecular FormulaC41H80N2O9
Molecular Weight745.10 g/mol
Exact Mass744.59
IUPAC Name2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate
SMILESCCCCCCC(CCCCCC)COC(=O)OCCN(CCNC(=O)CCOCCO)CCOC(=O)OCC(CCCCCC)CCCCCC
InChIInChI=1S/C41H80N2O9/c1-5-9-13-17-21-37(22-18-14-10-6-2)35-51-40(46)49-32-28-43(27-26-42-39(45)25-31-48-34-30-44)29-33-50-41(47)52-36-38(23-19-15-11-7-3)24-20-16-12-8-4/h37-38,44H,5-36H2,1-4H3,(H,42,45)
InChIKeyCMCDYWNBBNRXDD-UHFFFAOYSA-N
XLogP9.22
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.10
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate with MolForge

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Related Compounds

6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate
CID 167299126
6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 164551963
2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate
CID 171548778
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
disodium;3-[2-(2-carboxyethoxy)ethyl-[2-(octanoylamino)ethyl]amino]propanoic acid;hydride
CID 174999190
4-bromobutyl 2-hexyldecyl carbonate
CID 171061828
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]hexadecanamide
CID 102228656
8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid
CID 174286558
2-pentylheptyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420927
2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420928
2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 164717377
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate?
The IUPAC name of 2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate (CID 170389683) is 2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate.
What is the SMILES notation for 2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate?
The canonical SMILES for 2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate is CCCCCCC(CCCCCC)COC(=O)OCCN(CCNC(=O)CCOCCO)CCOC(=O)OCC(CCCCCC)CCCCCC.
What is the InChIKey of 2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate?
The InChIKey is CMCDYWNBBNRXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80N2O9/c1-5-9-13-17-21-37(22-18-14-10-6-2)35-51-40(46)49-32-28-43(27-26-42-39(45)25-31-48-34-30-44)29-33-50-41(47)52-36-38(23-19-15-11-7-3)24-20-16-12-8-4/h37-38,44H,5-36H2,1-4H3,(H,42,45).
What are the key properties of 2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate?
2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate has a molecular weight of 745.10 g/mol, XLogP of 9.22, 38 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate is sourced from PubChem (CID 170389683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).