20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol

C41H81NO2 — CID 91087940

IUPAC20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol
SMILESCCCCCCCCC=CCCCCCCCCC(CN(C)C)C(O)(O)CCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C41H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-42(3)4)41(43,44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40,43-44H,5-18,23-39H2,1-4H3
InChIKeyRJLYODAYQXJWML-UHFFFAOYSA-N
MW620.10 g/mol
LogP12.70
Rot. Bonds35

About 20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol

20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol (PubChem CID 91087940) has the molecular formula C41H81NO2 and a molecular weight of 620.10 g/mol. Its IUPAC name is 20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol.

Molecular Properties

Compound Name20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol
PubChem CID91087940
Molecular FormulaC41H81NO2
Molecular Weight620.10 g/mol
Exact Mass619.63
IUPAC Name20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol
SMILESCCCCCCCCC=CCCCCCCCCC(CN(C)C)C(O)(O)CCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C41H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-42(3)4)41(43,44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40,43-44H,5-18,23-39H2,1-4H3
InChIKeyRJLYODAYQXJWML-UHFFFAOYSA-N
XLogP12.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.10
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol?
The IUPAC name of 20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol (CID 91087940) is 20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol.
What is the SMILES notation for 20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol?
The canonical SMILES for 20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol is CCCCCCCCC=CCCCCCCCCC(CN(C)C)C(O)(O)CCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol?
The InChIKey is RJLYODAYQXJWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-42(3)4)41(43,44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40,43-44H,5-18,23-39H2,1-4H3.
What are the key properties of 20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol?
20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol has a molecular weight of 620.10 g/mol, XLogP of 12.70, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol is sourced from PubChem (CID 91087940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).