N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine

C72H149N3 — CID 21492340

IUPACN'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCNCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H149N3/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-69-74(67-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)71-65-73-66-72-75(68-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)70-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h73H,5-72H2,1-4H3
InChIKeyJKQGJWNTPBHRDF-UHFFFAOYSA-N
MW1057.00 g/mol
LogP24.67
Rot. Bonds70

About N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine

N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine (PubChem CID 21492340) has the molecular formula C72H149N3 and a molecular weight of 1057.00 g/mol. Its IUPAC name is N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine.

Molecular Properties

Compound NameN'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
PubChem CID21492340
Molecular FormulaC72H149N3
Molecular Weight1057.00 g/mol
Exact Mass1056.18
IUPAC NameN'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCNCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H149N3/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-69-74(67-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)71-65-73-66-72-75(68-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)70-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h73H,5-72H2,1-4H3
InChIKeyJKQGJWNTPBHRDF-UHFFFAOYSA-N
XLogP24.67
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds70
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.00
LogP ≤ 524.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine with MolForge

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Related Compounds

N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine
CID 19593405
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694
N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
CID 102324687
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811

Frequently Asked Questions

What is the IUPAC name of N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine?
The IUPAC name of N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine (CID 21492340) is N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine.
What is the SMILES notation for N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine?
The canonical SMILES for N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCNCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine?
The InChIKey is JKQGJWNTPBHRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H149N3/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-69-74(67-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)71-65-73-66-72-75(68-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)70-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h73H,5-72H2,1-4H3.
What are the key properties of N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine?
N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine has a molecular weight of 1057.00 g/mol, XLogP of 24.67, 70 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine is sourced from PubChem (CID 21492340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).