N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine

C39H73N — CID 76686121

IUPACN-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CNC
InChIInChI=1S/C39H73N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(38-40-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39-40H,4-11,16-17,22-38H2,1-3H3
InChIKeyDLVBXZWONTUXAN-UHFFFAOYSA-N
MW556.02 g/mol
LogP13.23
Rot. Bonds32

About N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine

N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine (PubChem CID 76686121) has the molecular formula C39H73N and a molecular weight of 556.02 g/mol. Its IUPAC name is N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine.

Molecular Properties

Compound NameN-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine
PubChem CID76686121
Molecular FormulaC39H73N
Molecular Weight556.02 g/mol
Exact Mass555.57
IUPAC NameN-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CNC
InChIInChI=1S/C39H73N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(38-40-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39-40H,4-11,16-17,22-38H2,1-3H3
InChIKeyDLVBXZWONTUXAN-UHFFFAOYSA-N
XLogP13.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.02
LogP ≤ 513.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine with MolForge

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Related Compounds

Dioleylamine
CID 11214516
N-methyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)methanamine
CID 2855350
Ethylamine, 2-(2-cyclopentenyl)-N,1-dimethyl-
CID 49662
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propylbutan-1-amine
CID 24850676
N-(Octadec-9-en-1-yl)octadec-9-en-1-amine
CID 162408
[(2,4-Dimethylcyclohex-3-en-1-yl)methyl](methyl)amine
CID 177798578
Dioleylpropyl trimethylammonium chloride
CID 129829602
1,2-dilinoleyl-N,N-dimethyl-3-aminopropane
CID 139600217
(Z)-N-[(E)-octadec-9-enyl]octadec-9-en-1-amine
CID 6441041
(12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine
CID 6450357
(E)-N-methyloctadec-9-en-1-amine
CID 19097637
N-hexadecyloctadec-9-en-1-amine
CID 53720660

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine?
The IUPAC name of N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine (CID 76686121) is N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine.
What is the SMILES notation for N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine?
The canonical SMILES for N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CNC.
What is the InChIKey of N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine?
The InChIKey is DLVBXZWONTUXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(38-40-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39-40H,4-11,16-17,22-38H2,1-3H3.
What are the key properties of N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine?
N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine has a molecular weight of 556.02 g/mol, XLogP of 13.23, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine is sourced from PubChem (CID 76686121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).