20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol

C63H117NO2 — CID 123586972

IUPAC20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol
SMILESCCCCCC=CCC=CCCCCCCCCCC(O)(CCCCCCCCC=CCC=CCCCCC)C(CCN(C)C)C(C)(O)CCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C63H117NO2/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59-63(66,58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)61(56-60-64(5)6)62(4,65)57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h19-24,28-33,61,65-66H,7-18,25-27,34-60H2,1-6H3
InChIKeyXTAOOKSLHVXJPZ-UHFFFAOYSA-N
MW920.63 g/mol
LogP20.04
Rot. Bonds51

About 20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol

20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol (PubChem CID 123586972) has the molecular formula C63H117NO2 and a molecular weight of 920.63 g/mol. Its IUPAC name is 20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol.

Molecular Properties

Compound Name20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol
PubChem CID123586972
Molecular FormulaC63H117NO2
Molecular Weight920.63 g/mol
Exact Mass919.91
IUPAC Name20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol
SMILESCCCCCC=CCC=CCCCCCCCCCC(O)(CCCCCCCCC=CCC=CCCCCC)C(CCN(C)C)C(C)(O)CCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C63H117NO2/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59-63(66,58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)61(56-60-64(5)6)62(4,65)57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h19-24,28-33,61,65-66H,7-18,25-27,34-60H2,1-6H3
InChIKeyXTAOOKSLHVXJPZ-UHFFFAOYSA-N
XLogP20.04
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds51
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.63
LogP ≤ 520.04
H-Bond Donors ≤ 52
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 20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol?
The IUPAC name of 20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol (CID 123586972) is 20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol.
What is the SMILES notation for 20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol?
The canonical SMILES for 20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol is CCCCCC=CCC=CCCCCCCCCCC(O)(CCCCCCCCC=CCC=CCCCCC)C(CCN(C)C)C(C)(O)CCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol?
The InChIKey is XTAOOKSLHVXJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H117NO2/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59-63(66,58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)61(56-60-64(5)6)62(4,65)57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h19-24,28-33,61,65-66H,7-18,25-27,34-60H2,1-6H3.
What are the key properties of 20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol?
20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol has a molecular weight of 920.63 g/mol, XLogP of 20.04, 51 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-(dimethylamino)ethyl]-19-methyl-21-octadeca-9,12-dienyltetraconta-6,9,31,34-tetraene-19,21-diol is sourced from PubChem (CID 123586972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).