N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine

C44H93N3 — CID 88792615

IUPACN'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine
SMILESCCCCCCCCN(CCCCCCCC)CCN(CCCCCCCC)CCN(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H93N3/c1-6-11-16-21-26-31-36-45(37-32-27-22-17-12-7-2)41-43-47(40-35-30-25-20-15-10-5)44-42-46(38-33-28-23-18-13-8-3)39-34-29-24-19-14-9-4/h6-44H2,1-5H3
InChIKeyLIKFUQBZCRXKOI-UHFFFAOYSA-N
MW664.25 g/mol
LogP13.69
Rot. Bonds41

About N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine

N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine (PubChem CID 88792615) has the molecular formula C44H93N3 and a molecular weight of 664.25 g/mol. Its IUPAC name is N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine
PubChem CID88792615
Molecular FormulaC44H93N3
Molecular Weight664.25 g/mol
Exact Mass663.74
IUPAC NameN'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine
SMILESCCCCCCCCN(CCCCCCCC)CCN(CCCCCCCC)CCN(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H93N3/c1-6-11-16-21-26-31-36-45(37-32-27-22-17-12-7-2)41-43-47(40-35-30-25-20-15-10-5)44-42-46(38-33-28-23-18-13-8-3)39-34-29-24-19-14-9-4/h6-44H2,1-5H3
InChIKeyLIKFUQBZCRXKOI-UHFFFAOYSA-N
XLogP13.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.25
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl-nonylamino]ethyl]-N,N,N'-tri(nonyl)ethane-1,2-diamine
CID 150336952
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202
N,N-dipentyltridecan-1-amine
CID 139723521

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine?
The IUPAC name of N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine (CID 88792615) is N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine.
What is the SMILES notation for N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine?
The canonical SMILES for N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine is CCCCCCCCN(CCCCCCCC)CCN(CCCCCCCC)CCN(CCCCCCCC)CCCCCCCC.
What is the InChIKey of N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine?
The InChIKey is LIKFUQBZCRXKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H93N3/c1-6-11-16-21-26-31-36-45(37-32-27-22-17-12-7-2)41-43-47(40-35-30-25-20-15-10-5)44-42-46(38-33-28-23-18-13-8-3)39-34-29-24-19-14-9-4/h6-44H2,1-5H3.
What are the key properties of N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine?
N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine has a molecular weight of 664.25 g/mol, XLogP of 13.69, 41 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine is sourced from PubChem (CID 88792615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).