N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine

C26H54N2 — CID 56617191

IUPACN'-(2-ethylhexyl)octadec-9-ene-1,18-diamine
SMILESCCCCC(CC)CNCCCCCCCCC=CCCCCCCCCN
InChIInChI=1S/C26H54N2/c1-3-5-22-26(4-2)25-28-24-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-23-27/h6-7,26,28H,3-5,8-25,27H2,1-2H3
InChIKeyFBFRJLRYWOPVTB-UHFFFAOYSA-N
MW394.73 g/mol
LogP7.77
Rot. Bonds23

About N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine

N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine (PubChem CID 56617191) has the molecular formula C26H54N2 and a molecular weight of 394.73 g/mol. Its IUPAC name is N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine.

Molecular Properties

Compound NameN'-(2-ethylhexyl)octadec-9-ene-1,18-diamine
PubChem CID56617191
Molecular FormulaC26H54N2
Molecular Weight394.73 g/mol
Exact Mass394.43
IUPAC NameN'-(2-ethylhexyl)octadec-9-ene-1,18-diamine
SMILESCCCCC(CC)CNCCCCCCCCC=CCCCCCCCCN
InChIInChI=1S/C26H54N2/c1-3-5-22-26(4-2)25-28-24-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-23-27/h6-7,26,28H,3-5,8-25,27H2,1-2H3
InChIKeyFBFRJLRYWOPVTB-UHFFFAOYSA-N
XLogP7.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Oleyl-1,3-propanediamine
CID 6435904
3-((9Z)-9-Octadecenylamino)propanenitrile
CID 6438051
N,N-dimethyl-N'-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl}propane-1,3-diamine
CID 2855628
(Z)-N1-(Octadec-9-en-1-yl)propane-1,3-diamine xhydrochloride
CID 88836539
Dioleylamine
CID 11214516
N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride
CID 90674841
N'-[(6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]dodecane-1,12-diamine
CID 156009876
Ethylamine, N-allyl-2-(2-cyclopentenyl)-1-methyl-
CID 49661
Ethylamine, 2-(2-cyclopentenyl)-N,1-dimethyl-
CID 49662
(Z)-N-(3-Aminopropyl)-N'-9-octadecenylpropane-1,3-diamine
CID 6438215
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propylbutan-1-amine
CID 24850676
N-(Octadec-9-en-1-yl)octadec-9-en-1-amine
CID 162408

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine?
The IUPAC name of N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine (CID 56617191) is N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine.
What is the SMILES notation for N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine?
The canonical SMILES for N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine is CCCCC(CC)CNCCCCCCCCC=CCCCCCCCCN.
What is the InChIKey of N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine?
The InChIKey is FBFRJLRYWOPVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2/c1-3-5-22-26(4-2)25-28-24-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-23-27/h6-7,26,28H,3-5,8-25,27H2,1-2H3.
What are the key properties of N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine?
N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine has a molecular weight of 394.73 g/mol, XLogP of 7.77, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethylhexyl)octadec-9-ene-1,18-diamine is sourced from PubChem (CID 56617191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).