N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine

C42H80N2 — CID 76686382

IUPACN,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCNC
InChIInChI=1S/C42H80N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-44(4)40-39-43-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-43H,5-12,17-18,23-41H2,1-4H3
InChIKeyPIBXBZLDMRTKPD-UHFFFAOYSA-N
MW613.12 g/mol
LogP13.16
Rot. Bonds35

About N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine

N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine (PubChem CID 76686382) has the molecular formula C42H80N2 and a molecular weight of 613.12 g/mol. Its IUPAC name is N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
PubChem CID76686382
Molecular FormulaC42H80N2
Molecular Weight613.12 g/mol
Exact Mass612.63
IUPAC NameN,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCNC
InChIInChI=1S/C42H80N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-44(4)40-39-43-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-43H,5-12,17-18,23-41H2,1-4H3
InChIKeyPIBXBZLDMRTKPD-UHFFFAOYSA-N
XLogP13.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 513.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine with MolForge

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Related Compounds

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
Oleyldiathylathylendiamin
CID 88516506
N',N'-diethyl-N-[(Z)-octadec-9-enyl]ethane-1,2-diamine
CID 88306261
Oleyl dimethyloleylamine oxide
CID 129677647
N,N'-dimethyl-N'-(14-methylhexadec-12-en-10-ynyl)ethane-1,2-diamine
CID 163104976
N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine
CID 163104977
(3R)-3,7-dimethyl-N-(2-piperazin-1-ylethyl)oct-6-en-1-amine
CID 6480551
N-phytyl-N,N',N",N'"-tetraethyltriethylenetetramine
CID 13108889
N'-[2-[[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 14228681
N'-[(E)-octadec-9-enyl]ethane-1,2-diamine
CID 19433731
N-[3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine
CID 44155612
N~1~-(Octadec-9-en-1-yl)ethane-1,2-diamine
CID 53754734

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine (CID 76686382) is N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCNC.
What is the InChIKey of N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
The InChIKey is PIBXBZLDMRTKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-44(4)40-39-43-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-43H,5-12,17-18,23-41H2,1-4H3.
What are the key properties of N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine has a molecular weight of 613.12 g/mol, XLogP of 13.16, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine is sourced from PubChem (CID 76686382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).