2-icosyl-2-pentyldocosanamide

C47H95NO — CID 175538156

IUPAC2-icosyl-2-pentyldocosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCC)(CCCCCCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C47H95NO/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-44-47(46(48)49,43-40-9-6-3)45-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-45H2,1-3H3,(H2,48,49)
InChIKeyVXWKGHOPYWYALM-UHFFFAOYSA-N
MW690.28 g/mol
LogP16.90
Rot. Bonds43

About 2-icosyl-2-pentyldocosanamide

2-icosyl-2-pentyldocosanamide (PubChem CID 175538156) has the molecular formula C47H95NO and a molecular weight of 690.28 g/mol. Its IUPAC name is 2-icosyl-2-pentyldocosanamide.

Molecular Properties

Compound Name2-icosyl-2-pentyldocosanamide
PubChem CID175538156
Molecular FormulaC47H95NO
Molecular Weight690.28 g/mol
Exact Mass689.74
IUPAC Name2-icosyl-2-pentyldocosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCC)(CCCCCCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C47H95NO/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-44-47(46(48)49,43-40-9-6-3)45-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-45H2,1-3H3,(H2,48,49)
InChIKeyVXWKGHOPYWYALM-UHFFFAOYSA-N
XLogP16.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds43
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.28
LogP ≤ 516.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-pentylheptanamide
CID 87709137
2,2-dimethylhexadecanamide
CID 23297438
2,2-dimethyldecanamide
CID 22596903
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-amino-2-methyltetradecanamide
CID 175155192
2,2-dioctylundecanethioic S-acid
CID 87743498
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
2-(aminomethyl)-2-octyldecanoic acid
CID 54024199
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
2,2-dibutyloctanoic acid;neodymium
CID 174758367

Frequently Asked Questions

What is the IUPAC name of 2-icosyl-2-pentyldocosanamide?
The IUPAC name of 2-icosyl-2-pentyldocosanamide (CID 175538156) is 2-icosyl-2-pentyldocosanamide.
What is the SMILES notation for 2-icosyl-2-pentyldocosanamide?
The canonical SMILES for 2-icosyl-2-pentyldocosanamide is CCCCCCCCCCCCCCCCCCCCC(CCCCC)(CCCCCCCCCCCCCCCCCCCC)C(N)=O.
What is the InChIKey of 2-icosyl-2-pentyldocosanamide?
The InChIKey is VXWKGHOPYWYALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95NO/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-44-47(46(48)49,43-40-9-6-3)45-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-45H2,1-3H3,(H2,48,49).
What are the key properties of 2-icosyl-2-pentyldocosanamide?
2-icosyl-2-pentyldocosanamide has a molecular weight of 690.28 g/mol, XLogP of 16.90, 43 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosyl-2-pentyldocosanamide is sourced from PubChem (CID 175538156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).