2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate

C48H95ClN2O5 — CID 171074052

IUPAC2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCCl)CC(O)CNCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H95ClN2O5/c1-5-9-13-17-19-24-32-44(31-23-15-11-7-3)43-56-47(53)35-27-21-29-38-51(39-30-22-28-36-49)42-46(52)41-50-37-40-55-48(54)45(33-25-16-12-8-4)34-26-20-18-14-10-6-2/h44-46,50,52H,5-43H2,1-4H3
InChIKeyFXJFHNLKCDISKK-UHFFFAOYSA-N
MW815.75 g/mol
LogP12.97
Rot. Bonds45

About 2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate

2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate (PubChem CID 171074052) has the molecular formula C48H95ClN2O5 and a molecular weight of 815.75 g/mol. Its IUPAC name is 2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate.

Molecular Properties

Compound Name2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate
PubChem CID171074052
Molecular FormulaC48H95ClN2O5
Molecular Weight815.75 g/mol
Exact Mass814.69
IUPAC Name2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCCl)CC(O)CNCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H95ClN2O5/c1-5-9-13-17-19-24-32-44(31-23-15-11-7-3)43-56-47(53)35-27-21-29-38-51(39-30-22-28-36-49)42-46(52)41-50-37-40-55-48(54)45(33-25-16-12-8-4)34-26-20-18-14-10-6-2/h44-46,50,52H,5-43H2,1-4H3
InChIKeyFXJFHNLKCDISKK-UHFFFAOYSA-N
XLogP12.97
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.75
LogP ≤ 512.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate with MolForge

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Related Compounds

[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 171074007
3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate
CID 171073868
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
dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 135234095
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 166813931
pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate
CID 159780960
2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate
CID 171074018
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate?
The IUPAC name of 2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate (CID 171074052) is 2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate.
What is the SMILES notation for 2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate?
The canonical SMILES for 2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCCl)CC(O)CNCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate?
The InChIKey is FXJFHNLKCDISKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95ClN2O5/c1-5-9-13-17-19-24-32-44(31-23-15-11-7-3)43-56-47(53)35-27-21-29-38-51(39-30-22-28-36-49)42-46(52)41-50-37-40-55-48(54)45(33-25-16-12-8-4)34-26-20-18-14-10-6-2/h44-46,50,52H,5-43H2,1-4H3.
What are the key properties of 2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate?
2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate has a molecular weight of 815.75 g/mol, XLogP of 12.97, 45 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate is sourced from PubChem (CID 171074052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).