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

C40H75N — CID 76686102

IUPACN,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)C
InChIInChI=1S/C40H75N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-41(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3
InChIKeyQDWGADBJVVNCRM-UHFFFAOYSA-N
MW570.05 g/mol
LogP13.57
Rot. Bonds32

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

N,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine (PubChem CID 76686102) has the molecular formula C40H75N and a molecular weight of 570.05 g/mol. Its IUPAC name is N,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine
PubChem CID76686102
Molecular FormulaC40H75N
Molecular Weight570.05 g/mol
Exact Mass569.59
IUPAC NameN,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)C
InChIInChI=1S/C40H75N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-41(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3
InChIKeyQDWGADBJVVNCRM-UHFFFAOYSA-N
XLogP13.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.05
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine?
The IUPAC name of N,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine (CID 76686102) is N,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine.
What is the SMILES notation for N,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine?
The canonical SMILES for N,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)C.
What is the InChIKey of N,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine?
The InChIKey is QDWGADBJVVNCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H75N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-41(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3.
What are the key properties of N,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine?
N,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine has a molecular weight of 570.05 g/mol, XLogP of 13.57, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine is sourced from PubChem (CID 76686102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).