(Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine

C44H88N2O — CID 11599974

IUPAC(Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCC(CCN(C)C)OC(CCCCCCC/C=C\CCCCCCCC)CCN(C)C
InChIInChI=1S/C44H88N2O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(39-41-45(3)4)47-44(40-42-46(5)6)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,43-44H,7-20,25-42H2,1-6H3/b23-21-,24-22-
InChIKeyHDXCZXIKXQIQFE-SXAUZNKPSA-N
MW661.20 g/mol
LogP13.72
Rot. Bonds38

About (Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine

(Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine (PubChem CID 11599974) has the molecular formula C44H88N2O and a molecular weight of 661.20 g/mol. Its IUPAC name is (Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine.

Molecular Properties

Compound Name(Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine
PubChem CID11599974
Molecular FormulaC44H88N2O
Molecular Weight661.20 g/mol
Exact Mass660.69
IUPAC Name(Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCC(CCN(C)C)OC(CCCCCCC/C=C\CCCCCCCC)CCN(C)C
InChIInChI=1S/C44H88N2O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(39-41-45(3)4)47-44(40-42-46(5)6)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,43-44H,7-20,25-42H2,1-6H3/b23-21-,24-22-
InChIKeyHDXCZXIKXQIQFE-SXAUZNKPSA-N
XLogP13.72
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.20
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine?
The IUPAC name of (Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine (CID 11599974) is (Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine.
What is the SMILES notation for (Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine?
The canonical SMILES for (Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine is CCCCCCCC/C=C\CCCCCCCC(CCN(C)C)OC(CCCCCCC/C=C\CCCCCCCC)CCN(C)C.
What is the InChIKey of (Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine?
The InChIKey is HDXCZXIKXQIQFE-SXAUZNKPSA-N. The full InChI is InChI=1S/C44H88N2O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(39-41-45(3)4)47-44(40-42-46(5)6)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,43-44H,7-20,25-42H2,1-6H3/b23-21-,24-22-.
What are the key properties of (Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine?
(Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine has a molecular weight of 661.20 g/mol, XLogP of 13.72, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(Z)-1-(dimethylamino)icos-11-en-3-yl]oxy-N,N-dimethylicos-11-en-1-amine is sourced from PubChem (CID 11599974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).