4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide

C46H90N2O5S — CID 173310826

IUPAC4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide
SMILESCCCCCCCCC=CCCCCCCCCOC(COCCN(CCO)CCO)C(OCCCCCCCCC=CCCCCCCCC)C(N)=S
InChIInChI=1S/C46H90N2O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-52-44(43-51-42-37-48(35-38-49)36-39-50)45(46(47)54)53-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44-45,49-50H,3-16,21-43H2,1-2H3,(H2,47,54)
InChIKeyKVONAMMGLQKZLR-UHFFFAOYSA-N
MW783.30 g/mol
LogP11.42
Rot. Bonds45

About 4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide

4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide (PubChem CID 173310826) has the molecular formula C46H90N2O5S and a molecular weight of 783.30 g/mol. Its IUPAC name is 4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide.

Molecular Properties

Compound Name4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide
PubChem CID173310826
Molecular FormulaC46H90N2O5S
Molecular Weight783.30 g/mol
Exact Mass782.66
IUPAC Name4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide
SMILESCCCCCCCCC=CCCCCCCCCOC(COCCN(CCO)CCO)C(OCCCCCCCCC=CCCCCCCCC)C(N)=S
InChIInChI=1S/C46H90N2O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-52-44(43-51-42-37-48(35-38-49)36-39-50)45(46(47)54)53-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44-45,49-50H,3-16,21-43H2,1-2H3,(H2,47,54)
InChIKeyKVONAMMGLQKZLR-UHFFFAOYSA-N
XLogP11.42
TPSA97.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.30
LogP ≤ 511.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dimethylamino)ethoxy]-2,3-dihexadecoxybutanamide
CID 151698007
2-[2-hydroxyethyl(2-octadecoxyethyl)amino]ethanol
CID 57180340
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol
CID 166948448
4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide
CID 67630187
2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide
CID 172783440
2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol
CID 175432010
2-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
CID 164552565
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
2-[2-[2-[2-[4-(dimethylamino)-2-[(Z)-octadec-9-enoxy]butoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 11505020

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide?
The IUPAC name of 4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide (CID 173310826) is 4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide.
What is the SMILES notation for 4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide?
The canonical SMILES for 4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide is CCCCCCCCC=CCCCCCCCCOC(COCCN(CCO)CCO)C(OCCCCCCCCC=CCCCCCCCC)C(N)=S.
What is the InChIKey of 4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide?
The InChIKey is KVONAMMGLQKZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90N2O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-52-44(43-51-42-37-48(35-38-49)36-39-50)45(46(47)54)53-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44-45,49-50H,3-16,21-43H2,1-2H3,(H2,47,54).
What are the key properties of 4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide?
4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide has a molecular weight of 783.30 g/mol, XLogP of 11.42, 45 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2,3-bis(octadec-9-enoxy)butanethioamide is sourced from PubChem (CID 173310826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).