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

C41H78N2 — CID 76686070

IUPACN'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCN
InChIInChI=1S/C41H78N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-43(3)39-38-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41H,4-11,16-17,22-40,42H2,1-3H3
InChIKeyXBCQKSHVMUNLCU-UHFFFAOYSA-N
MW599.09 g/mol
LogP12.90
Rot. Bonds34

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

N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine (PubChem CID 76686070) has the molecular formula C41H78N2 and a molecular weight of 599.09 g/mol. Its IUPAC name is N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
PubChem CID76686070
Molecular FormulaC41H78N2
Molecular Weight599.09 g/mol
Exact Mass598.62
IUPAC NameN'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCN
InChIInChI=1S/C41H78N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-43(3)39-38-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41H,4-11,16-17,22-40,42H2,1-3H3
InChIKeyXBCQKSHVMUNLCU-UHFFFAOYSA-N
XLogP12.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.09
LogP ≤ 512.90
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'}

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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
1,2-dilinoleyl-N,N-dimethyl-3-aminopropane
CID 139600217
N',N'-diethyl-N-[(Z)-octadec-9-enyl]ethane-1,2-diamine
CID 88306261
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
N'-[2-[3-aminopropyl-[(E)-octadec-9-enyl]amino]ethyl]-N'-[(E)-octadec-9-enyl]propane-1,3-diamine
CID 9874657
N-phytyl-N,N',N",N'"-tetraethyltriethylenetetramine
CID 13108889
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,N'-bis(octadec-9-enyl)ethane-1,2-diamine
CID 53792586
N',N'-bis(octadec-9-enyl)ethane-1,2-diamine
CID 53806747
Diethyl-[2-(methylamino)ethyl]-octadec-9-enylazanium
CID 53987660

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine (CID 76686070) is N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCN.
What is the InChIKey of N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
The InChIKey is XBCQKSHVMUNLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-43(3)39-38-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41H,4-11,16-17,22-40,42H2,1-3H3.
What are the key properties of N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine has a molecular weight of 599.09 g/mol, XLogP of 12.90, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine is sourced from PubChem (CID 76686070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).