N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine

C40H85N3 — CID 19593405

IUPACN'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCNCCN
InChIInChI=1S/C40H85N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-43(40-37-42-36-35-41)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3
InChIKeyUQYMPAFTBYDYCN-UHFFFAOYSA-N
MW608.14 g/mol
LogP12.36
Rot. Bonds39

About N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine

N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine (PubChem CID 19593405) has the molecular formula C40H85N3 and a molecular weight of 608.14 g/mol. Its IUPAC name is N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine
PubChem CID19593405
Molecular FormulaC40H85N3
Molecular Weight608.14 g/mol
Exact Mass607.67
IUPAC NameN'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCNCCN
InChIInChI=1S/C40H85N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-43(40-37-42-36-35-41)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3
InChIKeyUQYMPAFTBYDYCN-UHFFFAOYSA-N
XLogP12.36
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.14
LogP ≤ 512.36
H-Bond Donors ≤ 52
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-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694
N'-[2-(dibutylamino)ethyl]ethane-1,2-diamine
CID 54322779
N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
CID 21492340
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 88548563
N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
N',N'-bis[2-(2-aminoethylamino)ethyl]pentane-1,5-diamine
CID 162227177
2-aminoacetic acid;N'-[2-(dihexylamino)ethyl]ethane-1,2-diamine;phosphoric acid
CID 175452034
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
N'-[2-[2-(2-aminoethylamino)ethyl-[3-[3-[2-aminoethyl(3-aminopropyl)amino]propylamino]propyl]amino]ethyl]-N'-[2-[bis(3-aminopropyl)amino]ethyl]heptane-1,7-diamine;N-ethylpentan-1-amine
CID 165036061
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
N,N'-bis(2-hydrazinylethyl)-N'-pentylethane-1,2-diamine
CID 122530533

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine (CID 19593405) is N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCNCCN.
What is the InChIKey of N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine?
The InChIKey is UQYMPAFTBYDYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H85N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-43(40-37-42-36-35-41)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3.
What are the key properties of N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine?
N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine has a molecular weight of 608.14 g/mol, XLogP of 12.36, 39 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 19593405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).