N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine

C40H81N3 — CID 88548563

IUPACN'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCNCCN
InChIInChI=1S/C40H81N3/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/h17-20,42H,3-16,21-41H2,1-2H3/b19-17-,20-18-
InChIKeyGMTBIJLUPOOBKY-CLFAGFIQSA-N
MW604.11 g/mol
LogP11.91
Rot. Bonds37

About N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine

N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine (PubChem CID 88548563) has the molecular formula C40H81N3 and a molecular weight of 604.11 g/mol. Its IUPAC name is N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
PubChem CID88548563
Molecular FormulaC40H81N3
Molecular Weight604.11 g/mol
Exact Mass603.64
IUPAC NameN'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCNCCN
InChIInChI=1S/C40H81N3/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/h17-20,42H,3-16,21-41H2,1-2H3/b19-17-,20-18-
InChIKeyGMTBIJLUPOOBKY-CLFAGFIQSA-N
XLogP11.91
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.11
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine
CID 19593405
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694
N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine
CID 175236523
N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
CID 76557641
N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
CID 175208767
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
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370
(Z)-18-[2-(2-aminoethylamino)ethyl-[(Z)-17-carboxyheptadec-9-enyl]amino]octadec-9-enoic acid
CID 87668897
N,N',N'-tridodecylethane-1,2-diamine
CID 166798413

Frequently Asked Questions

What is the IUPAC name of N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine (CID 88548563) is N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)CCNCCN.
What is the InChIKey of N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine?
The InChIKey is GMTBIJLUPOOBKY-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H81N3/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/h17-20,42H,3-16,21-41H2,1-2H3/b19-17-,20-18-.
What are the key properties of N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine?
N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine has a molecular weight of 604.11 g/mol, XLogP of 11.91, 37 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 88548563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).