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

C43H82N2 — CID 76686112

IUPACN,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCN(C)C
InChIInChI=1S/C43H82N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(42-45(5)41-40-44(3)4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43H,6-13,18-19,24-42H2,1-5H3
InChIKeyLTNHIUOLIASDSB-UHFFFAOYSA-N
MW627.14 g/mol
LogP13.50
Rot. Bonds35

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

N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine (PubChem CID 76686112) has the molecular formula C43H82N2 and a molecular weight of 627.14 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
PubChem CID76686112
Molecular FormulaC43H82N2
Molecular Weight627.14 g/mol
Exact Mass626.65
IUPAC NameN,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCN(C)C
InChIInChI=1S/C43H82N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(42-45(5)41-40-44(3)4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43H,6-13,18-19,24-42H2,1-5H3
InChIKeyLTNHIUOLIASDSB-UHFFFAOYSA-N
XLogP13.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 513.50
H-Bond Donors ≤ 50
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

(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine
CID 175125330
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol
CID 141469823
(20Z,23Z)-10-[2-(dimethylamino)ethyl]nonacosa-20,23-dienal
CID 146462803
N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine
CID 142339863
19-propyltritriaconta-6,9,24-triene
CID 54372361
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 87173676
2-butyl-N,N'-bis[2-(dimethylamino)ethyl]-N,N'-dimethylpropane-1,3-diamine
CID 59422065
(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
CID 87170077
(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
CID 175715549
N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
CID 54674315
2-(dimethylamino)ethyl-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
CID 146293261

Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine (CID 76686112) is N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCN(C)C.
What is the InChIKey of N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
The InChIKey is LTNHIUOLIASDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(42-45(5)41-40-44(3)4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43H,6-13,18-19,24-42H2,1-5H3.
What are the key properties of N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine?
N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine has a molecular weight of 627.14 g/mol, XLogP of 13.50, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine is sourced from PubChem (CID 76686112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).