6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid

C35H70N2O5 — CID 175392355

IUPAC6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCNCCCN(CCO)CCCCCC(=O)O
InChIInChI=1S/C35H70N2O5/c1-3-5-7-9-11-15-22-33(23-16-12-10-8-6-4-2)32-42-35(41)25-18-13-19-26-36-27-21-29-37(30-31-38)28-20-14-17-24-34(39)40/h33,36,38H,3-32H2,1-2H3,(H,39,40)
InChIKeyXXCRFUCDBWCHDF-UHFFFAOYSA-N
MW598.95 g/mol
LogP8.13
Rot. Bonds34

About 6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid

6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid (PubChem CID 175392355) has the molecular formula C35H70N2O5 and a molecular weight of 598.95 g/mol. Its IUPAC name is 6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid
PubChem CID175392355
Molecular FormulaC35H70N2O5
Molecular Weight598.95 g/mol
Exact Mass598.53
IUPAC Name6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCNCCCN(CCO)CCCCCC(=O)O
InChIInChI=1S/C35H70N2O5/c1-3-5-7-9-11-15-22-33(23-16-12-10-8-6-4-2)32-42-35(41)25-18-13-19-26-36-27-21-29-37(30-31-38)28-20-14-17-24-34(39)40/h33,36,38H,3-32H2,1-2H3,(H,39,40)
InChIKeyXXCRFUCDBWCHDF-UHFFFAOYSA-N
XLogP8.13
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid with MolForge

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Related Compounds

2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-octyldecyl 7-(2-hydroxyethylamino)heptanoate
CID 169317647
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
CID 171107837
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate
CID 164955273
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid?
The IUPAC name of 6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid (CID 175392355) is 6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid.
What is the SMILES notation for 6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid?
The canonical SMILES for 6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid is CCCCCCCCC(CCCCCCCC)COC(=O)CCCCCNCCCN(CCO)CCCCCC(=O)O.
What is the InChIKey of 6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid?
The InChIKey is XXCRFUCDBWCHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N2O5/c1-3-5-7-9-11-15-22-33(23-16-12-10-8-6-4-2)32-42-35(41)25-18-13-19-26-36-27-21-29-37(30-31-38)28-20-14-17-24-34(39)40/h33,36,38H,3-32H2,1-2H3,(H,39,40).
What are the key properties of 6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid?
6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid has a molecular weight of 598.95 g/mol, XLogP of 8.13, 34 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid is sourced from PubChem (CID 175392355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).