2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate

C52H104ClN3O4 — CID 171586145

IUPAC2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate
SMILESCCCCCCCCCCCCN(CCCl)CCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCN(CCCCCCCCCCCC)CCN(C)C
InChIInChI=1S/C52H104ClN3O4/c1-5-7-9-11-13-15-17-23-29-35-42-55(46-41-53)43-36-30-25-19-21-27-33-39-51(57)59-49-50-60-52(58)40-34-28-22-20-26-32-38-45-56(48-47-54(3)4)44-37-31-24-18-16-14-12-10-8-6-2/h5-50H2,1-4H3
InChIKeyMEFSMFVISINKIE-UHFFFAOYSA-N
MW870.87 g/mol
LogP14.56
Rot. Bonds50

About 2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate

2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate (PubChem CID 171586145) has the molecular formula C52H104ClN3O4 and a molecular weight of 870.87 g/mol. Its IUPAC name is 2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate.

Molecular Properties

Compound Name2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate
PubChem CID171586145
Molecular FormulaC52H104ClN3O4
Molecular Weight870.87 g/mol
Exact Mass869.77
IUPAC Name2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate
SMILESCCCCCCCCCCCCN(CCCl)CCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCN(CCCCCCCCCCCC)CCN(C)C
InChIInChI=1S/C52H104ClN3O4/c1-5-7-9-11-13-15-17-23-29-35-42-55(46-41-53)43-36-30-25-19-21-27-33-39-51(57)59-49-50-60-52(58)40-34-28-22-20-26-32-38-45-56(48-47-54(3)4)44-37-31-24-18-16-14-12-10-8-6-2/h5-50H2,1-4H3
InChIKeyMEFSMFVISINKIE-UHFFFAOYSA-N
XLogP14.56
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.87
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
2-[bis(2-chloroethyl)amino]ethyl hexanoate
CID 14580000
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid
CID 167224243
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
(dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
CID 171586184
2-chloroethyl heptadecanoate
CID 527774
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999

Frequently Asked Questions

What is the IUPAC name of 2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate?
The IUPAC name of 2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate (CID 171586145) is 2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate.
What is the SMILES notation for 2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate?
The canonical SMILES for 2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate is CCCCCCCCCCCCN(CCCl)CCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCN(CCCCCCCCCCCC)CCN(C)C.
What is the InChIKey of 2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate?
The InChIKey is MEFSMFVISINKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H104ClN3O4/c1-5-7-9-11-13-15-17-23-29-35-42-55(46-41-53)43-36-30-25-19-21-27-33-39-51(57)59-49-50-60-52(58)40-34-28-22-20-26-32-38-45-56(48-47-54(3)4)44-37-31-24-18-16-14-12-10-8-6-2/h5-50H2,1-4H3.
What are the key properties of 2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate?
2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate has a molecular weight of 870.87 g/mol, XLogP of 14.56, 50 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate is sourced from PubChem (CID 171586145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).