nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate

C36H70ClNO4 — CID 129286309

IUPACnonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCl)CCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C36H70ClNO4/c1-3-5-7-9-11-19-25-33-41-35(39)27-21-15-13-17-23-30-38(32-29-37)31-24-18-14-16-22-28-36(40)42-34-26-20-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyWUVRIWGIVBMIGD-UHFFFAOYSA-N
MW616.41 g/mol
LogP10.80
Rot. Bonds34

About nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate

nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate (PubChem CID 129286309) has the molecular formula C36H70ClNO4 and a molecular weight of 616.41 g/mol. Its IUPAC name is nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
PubChem CID129286309
Molecular FormulaC36H70ClNO4
Molecular Weight616.41 g/mol
Exact Mass615.50
IUPAC Namenonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCl)CCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C36H70ClNO4/c1-3-5-7-9-11-19-25-33-41-35(39)27-21-15-13-17-23-30-38(32-29-37)31-24-18-14-16-22-28-36(40)42-34-26-20-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyWUVRIWGIVBMIGD-UHFFFAOYSA-N
XLogP10.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.41
LogP ≤ 510.80
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

pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
2-[bis(2-chloroethyl)amino]ethyl hexanoate
CID 14580000
2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate
CID 171586145
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate
CID 171586126
11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586146
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate (CID 129286309) is nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCl)CCCCCCCC(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate?
The InChIKey is WUVRIWGIVBMIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70ClNO4/c1-3-5-7-9-11-19-25-33-41-35(39)27-21-15-13-17-23-30-38(32-29-37)31-24-18-14-16-22-28-36(40)42-34-26-20-12-10-8-6-4-2/h3-34H2,1-2H3.
What are the key properties of nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate?
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate has a molecular weight of 616.41 g/mol, XLogP of 10.80, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 129286309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).