(Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one

C43H84N2O2 — CID 87865350

IUPAC(Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCCOCCNCC(CN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H84N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-47-39-37-44-40-42(41-45(3)4)43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,42,44H,5-18,23-41H2,1-4H3/b21-19-,22-20-
InChIKeyXHIIVKPETGTFRJ-WRBBJXAJSA-N
MW661.16 g/mol
LogP12.41
Rot. Bonds39

About (Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one

(Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one (PubChem CID 87865350) has the molecular formula C43H84N2O2 and a molecular weight of 661.16 g/mol. Its IUPAC name is (Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one.

Molecular Properties

Compound Name(Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one
PubChem CID87865350
Molecular FormulaC43H84N2O2
Molecular Weight661.16 g/mol
Exact Mass660.65
IUPAC Name(Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCCOCCNCC(CN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H84N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-47-39-37-44-40-42(41-45(3)4)43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,42,44H,5-18,23-41H2,1-4H3/b21-19-,22-20-
InChIKeyXHIIVKPETGTFRJ-WRBBJXAJSA-N
XLogP12.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.16
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one?
The IUPAC name of (Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one (CID 87865350) is (Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one.
What is the SMILES notation for (Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one?
The canonical SMILES for (Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one is CCCCCCCC/C=C\CCCCCCCCOCCNCC(CN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one?
The InChIKey is XHIIVKPETGTFRJ-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H84N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-47-39-37-44-40-42(41-45(3)4)43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,42,44H,5-18,23-41H2,1-4H3/b21-19-,22-20-.
What are the key properties of (Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one?
(Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one has a molecular weight of 661.16 g/mol, XLogP of 12.41, 39 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one is sourced from PubChem (CID 87865350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).