2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate

C45H92N2O2 — CID 137363747

IUPAC2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C45H92N2O2/c1-5-9-13-17-21-22-23-24-25-29-33-37-45(48)49-44-43-47(40-36-32-28-20-16-12-8-4)42-41-46(38-34-30-26-18-14-10-6-2)39-35-31-27-19-15-11-7-3/h5-44H2,1-4H3
InChIKeyVIXATDRZWYRSBW-UHFFFAOYSA-N
MW693.24 g/mol
LogP14.09
Rot. Bonds42

About 2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate

2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate (PubChem CID 137363747) has the molecular formula C45H92N2O2 and a molecular weight of 693.24 g/mol. Its IUPAC name is 2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate.

Molecular Properties

Compound Name2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
PubChem CID137363747
Molecular FormulaC45H92N2O2
Molecular Weight693.24 g/mol
Exact Mass692.72
IUPAC Name2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C45H92N2O2/c1-5-9-13-17-21-22-23-24-25-29-33-37-45(48)49-44-43-47(40-36-32-28-20-16-12-8-4)42-41-46(38-34-30-26-18-14-10-6-2)39-35-31-27-19-15-11-7-3/h5-44H2,1-4H3
InChIKeyVIXATDRZWYRSBW-UHFFFAOYSA-N
XLogP14.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.24
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 87792051
2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339
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
2-[bis(2-chloroethyl)amino]ethyl hexanoate
CID 14580000
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
3-(diethylamino)propyl octadecanoate
CID 139896219
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate?
The IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate (CID 137363747) is 2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate.
What is the SMILES notation for 2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate?
The canonical SMILES for 2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of 2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate?
The InChIKey is VIXATDRZWYRSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H92N2O2/c1-5-9-13-17-21-22-23-24-25-29-33-37-45(48)49-44-43-47(40-36-32-28-20-16-12-8-4)42-41-46(38-34-30-26-18-14-10-6-2)39-35-31-27-19-15-11-7-3/h5-44H2,1-4H3.
What are the key properties of 2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate?
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate has a molecular weight of 693.24 g/mol, XLogP of 14.09, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate is sourced from PubChem (CID 137363747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).