N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine

C41H81N — CID 54488740

IUPACN,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine
SMILESCCCCCCCCC=CCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)CN(C)C
InChIInChI=1S/C41H81N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(40-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3
InChIKeyXUGAXLUOAOEJCD-UHFFFAOYSA-N
MW588.11 g/mol
LogP14.41
Rot. Bonds35

About N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine

N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine (PubChem CID 54488740) has the molecular formula C41H81N and a molecular weight of 588.11 g/mol. Its IUPAC name is N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine
PubChem CID54488740
Molecular FormulaC41H81N
Molecular Weight588.11 g/mol
Exact Mass587.64
IUPAC NameN,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine
SMILESCCCCCCCCC=CCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)CN(C)C
InChIInChI=1S/C41H81N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(40-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3
InChIKeyXUGAXLUOAOEJCD-UHFFFAOYSA-N
XLogP14.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.11
LogP ≤ 514.41
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-octadec-9-enylhenicos-12-en-1-amine?
The IUPAC name of N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine (CID 54488740) is N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine.
What is the SMILES notation for N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine?
The canonical SMILES for N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine is CCCCCCCCC=CCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)CN(C)C.
What is the InChIKey of N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine?
The InChIKey is XUGAXLUOAOEJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(40-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3.
What are the key properties of N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine?
N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine has a molecular weight of 588.11 g/mol, XLogP of 14.41, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-octadec-9-enylhenicos-12-en-1-amine is sourced from PubChem (CID 54488740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).