10-(dimethylamino)nonacosa-2,11,20-trien-1-ol

C31H59NO — CID 175232861

IUPAC10-(dimethylamino)nonacosa-2,11,20-trien-1-ol
SMILESCCCCCCCCC=CCCCCCCCC=CC(CCCCCCC=CCO)N(C)C
InChIInChI=1S/C31H59NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-31(32(2)3)29-26-23-20-18-21-24-27-30-33/h11-12,24-25,27-28,31,33H,4-10,13-23,26,29-30H2,1-3H3
InChIKeyIQJKBDFBXIYTKB-UHFFFAOYSA-N
MW461.82 g/mol
LogP9.40
Rot. Bonds25

About 10-(dimethylamino)nonacosa-2,11,20-trien-1-ol

10-(dimethylamino)nonacosa-2,11,20-trien-1-ol (PubChem CID 175232861) has the molecular formula C31H59NO and a molecular weight of 461.82 g/mol. Its IUPAC name is 10-(dimethylamino)nonacosa-2,11,20-trien-1-ol.

Molecular Properties

Compound Name10-(dimethylamino)nonacosa-2,11,20-trien-1-ol
PubChem CID175232861
Molecular FormulaC31H59NO
Molecular Weight461.82 g/mol
Exact Mass461.46
IUPAC Name10-(dimethylamino)nonacosa-2,11,20-trien-1-ol
SMILESCCCCCCCCC=CCCCCCCCC=CC(CCCCCCC=CCO)N(C)C
InChIInChI=1S/C31H59NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-31(32(2)3)29-26-23-20-18-21-24-27-30-33/h11-12,24-25,27-28,31,33H,4-10,13-23,26,29-30H2,1-3H3
InChIKeyIQJKBDFBXIYTKB-UHFFFAOYSA-N
XLogP9.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.82
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 10-(dimethylamino)nonacosa-2,11,20-trien-1-ol?
The IUPAC name of 10-(dimethylamino)nonacosa-2,11,20-trien-1-ol (CID 175232861) is 10-(dimethylamino)nonacosa-2,11,20-trien-1-ol.
What is the SMILES notation for 10-(dimethylamino)nonacosa-2,11,20-trien-1-ol?
The canonical SMILES for 10-(dimethylamino)nonacosa-2,11,20-trien-1-ol is CCCCCCCCC=CCCCCCCCC=CC(CCCCCCC=CCO)N(C)C.
What is the InChIKey of 10-(dimethylamino)nonacosa-2,11,20-trien-1-ol?
The InChIKey is IQJKBDFBXIYTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-28-31(32(2)3)29-26-23-20-18-21-24-27-30-33/h11-12,24-25,27-28,31,33H,4-10,13-23,26,29-30H2,1-3H3.
What are the key properties of 10-(dimethylamino)nonacosa-2,11,20-trien-1-ol?
10-(dimethylamino)nonacosa-2,11,20-trien-1-ol has a molecular weight of 461.82 g/mol, XLogP of 9.40, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(dimethylamino)nonacosa-2,11,20-trien-1-ol is sourced from PubChem (CID 175232861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).