decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate

C41H82ClNO4 — CID 168858053

IUPACdecyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate
SMILESCCCCCCCCCCCCOCC(CN(CCCl)CCCCCC(=O)OCCCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C41H82ClNO4/c1-4-7-10-13-16-18-19-20-22-28-35-45-39-40(46-36-29-23-15-12-9-6-3)38-43(34-32-42)33-27-25-26-31-41(44)47-37-30-24-21-17-14-11-8-5-2/h40H,4-39H2,1-3H3
InChIKeyQKTKLVGNXDMEJO-UHFFFAOYSA-N
MW688.56 g/mol
LogP12.45
Rot. Bonds40

About decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate

decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate (PubChem CID 168858053) has the molecular formula C41H82ClNO4 and a molecular weight of 688.56 g/mol. Its IUPAC name is decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate.

Molecular Properties

Compound Namedecyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate
PubChem CID168858053
Molecular FormulaC41H82ClNO4
Molecular Weight688.56 g/mol
Exact Mass687.59
IUPAC Namedecyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate
SMILESCCCCCCCCCCCCOCC(CN(CCCl)CCCCCC(=O)OCCCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C41H82ClNO4/c1-4-7-10-13-16-18-19-20-22-28-35-45-39-40(46-36-29-23-15-12-9-6-3)38-43(34-32-42)33-27-25-26-31-41(44)47-37-30-24-21-17-14-11-8-5-2/h40H,4-39H2,1-3H3
InChIKeyQKTKLVGNXDMEJO-UHFFFAOYSA-N
XLogP12.45
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.56
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate
CID 168857997
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
2,3-didecoxypropyl decanoate
CID 87344729
nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate
CID 169059593
2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate
CID 168858081
8-[3-(dimethylamino)-2-[8-(3-oxononanoyloxy)octoxy]propoxy]octyl 3-oxononanoate
CID 58070161
2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate
CID 171586145
2-[bis(2-chloroethyl)amino]ethyl hexanoate
CID 14580000
2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid
CID 167224243
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381

Frequently Asked Questions

What is the IUPAC name of decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate?
The IUPAC name of decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate (CID 168858053) is decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate.
What is the SMILES notation for decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate?
The canonical SMILES for decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate is CCCCCCCCCCCCOCC(CN(CCCl)CCCCCC(=O)OCCCCCCCCCC)OCCCCCCCC.
What is the InChIKey of decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate?
The InChIKey is QKTKLVGNXDMEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82ClNO4/c1-4-7-10-13-16-18-19-20-22-28-35-45-39-40(46-36-29-23-15-12-9-6-3)38-43(34-32-42)33-27-25-26-31-41(44)47-37-30-24-21-17-14-11-8-5-2/h40H,4-39H2,1-3H3.
What are the key properties of decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate?
decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate has a molecular weight of 688.56 g/mol, XLogP of 12.45, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 6-[2-chloroethyl-(3-dodecoxy-2-octoxypropyl)amino]hexanoate is sourced from PubChem (CID 168858053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).