2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate

C44H88N2O4 — CID 168857954

IUPAC2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate
SMILESCCCCCCCCCCCCOCC(O)CN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN1CCCCC1
InChIInChI=1S/C44H88N2O4/c1-4-7-10-13-15-16-17-18-20-29-38-49-41-43(47)39-46(37-36-45-33-27-22-28-34-45)35-26-21-25-32-44(48)50-40-42(30-23-12-9-6-3)31-24-19-14-11-8-5-2/h42-43,47H,4-41H2,1-3H3
InChIKeyVYLXLSQTGLEAAN-UHFFFAOYSA-N
MW709.20 g/mol
LogP11.51
Rot. Bonds38

About 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate

2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate (PubChem CID 168857954) has the molecular formula C44H88N2O4 and a molecular weight of 709.20 g/mol. Its IUPAC name is 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate
PubChem CID168857954
Molecular FormulaC44H88N2O4
Molecular Weight709.20 g/mol
Exact Mass708.67
IUPAC Name2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate
SMILESCCCCCCCCCCCCOCC(O)CN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN1CCCCC1
InChIInChI=1S/C44H88N2O4/c1-4-7-10-13-15-16-17-18-20-29-38-49-41-43(47)39-46(37-36-45-33-27-22-28-34-45)35-26-21-25-32-44(48)50-40-42(30-23-12-9-6-3)31-24-19-14-11-8-5-2/h42-43,47H,4-41H2,1-3H3
InChIKeyVYLXLSQTGLEAAN-UHFFFAOYSA-N
XLogP11.51
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.20
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
CID 164814121
2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
CID 164814001
2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate
CID 164813939
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
CID 171074049
bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate
CID 161055065
2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate
CID 171074018
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
1-[2-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607
1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
CID 146552089

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate (CID 168857954) is 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate is CCCCCCCCCCCCOCC(O)CN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN1CCCCC1.
What is the InChIKey of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate?
The InChIKey is VYLXLSQTGLEAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O4/c1-4-7-10-13-15-16-17-18-20-29-38-49-41-43(47)39-46(37-36-45-33-27-22-28-34-45)35-26-21-25-32-44(48)50-40-42(30-23-12-9-6-3)31-24-19-14-11-8-5-2/h42-43,47H,4-41H2,1-3H3.
What are the key properties of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate?
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate has a molecular weight of 709.20 g/mol, XLogP of 11.51, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate is sourced from PubChem (CID 168857954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).