1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol

C33H70N2O3S — CID 171073925

IUPAC1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol
SMILESCCCCCCCCC(CCCCCC)COCCSCC(O)CN(CCCCCC)CCN(CC)CCO
InChIInChI=1S/C33H70N2O3S/c1-5-9-12-15-16-18-21-32(20-17-13-10-6-2)30-38-27-28-39-31-33(37)29-35(22-19-14-11-7-3)24-23-34(8-4)25-26-36/h32-33,36-37H,5-31H2,1-4H3
InChIKeyQTUBZSRXYGJDGJ-UHFFFAOYSA-N
MW575.00 g/mol
LogP7.63
Rot. Bonds32

About 1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol

1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol (PubChem CID 171073925) has the molecular formula C33H70N2O3S and a molecular weight of 575.00 g/mol. Its IUPAC name is 1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol
PubChem CID171073925
Molecular FormulaC33H70N2O3S
Molecular Weight575.00 g/mol
Exact Mass574.51
IUPAC Name1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol
SMILESCCCCCCCCC(CCCCCC)COCCSCC(O)CN(CCCCCC)CCN(CC)CCO
InChIInChI=1S/C33H70N2O3S/c1-5-9-12-15-16-18-21-32(20-17-13-10-6-2)30-38-27-28-39-31-33(37)29-35(22-19-14-11-7-3)24-23-34(8-4)25-26-36/h32-33,36-37H,5-31H2,1-4H3
InChIKeyQTUBZSRXYGJDGJ-UHFFFAOYSA-N
XLogP7.63
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol with MolForge

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Related Compounds

2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate
CID 171073868
(2R)-3-[dodecyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 98095005
1-[decyl-[3-[decyl-[3-[decyl-[3-[dodecyl(2-hydroxyethyl)amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-3-[dodecyl(2-hydroxyethyl)amino]propan-2-ol
CID 139686343
2-hexyldecyl 6-[[3-(3-dec-2-ynoxy-3-oxopropyl)sulfanyl-2-hydroxypropyl]-(4-hydroxybutyl)amino]hexanoate
CID 174325288
1-[2-hydroxyethyl(octyl)amino]butan-2-ol
CID 23423733
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
2-[ethyl(nonyl)amino]ethanol
CID 62021397
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol?
The IUPAC name of 1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol (CID 171073925) is 1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol is CCCCCCCCC(CCCCCC)COCCSCC(O)CN(CCCCCC)CCN(CC)CCO.
What is the InChIKey of 1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol?
The InChIKey is QTUBZSRXYGJDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H70N2O3S/c1-5-9-12-15-16-18-21-32(20-17-13-10-6-2)30-38-27-28-39-31-33(37)29-35(22-19-14-11-7-3)24-23-34(8-4)25-26-36/h32-33,36-37H,5-31H2,1-4H3.
What are the key properties of 1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol?
1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol has a molecular weight of 575.00 g/mol, XLogP of 7.63, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(2-hydroxyethyl)amino]ethyl-hexylamino]-3-[2-(2-hexyldecoxy)ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 171073925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).