N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide

C44H88N2O — CID 54673550

IUPACN-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide
SMILESCCCCCCCCCCCCCCCCC(=CCCCC(=O)NCCCCN(C)C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43(39-33-34-40-44(47)45-41-35-36-42-46(3)4)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39H,5-38,40-42H2,1-4H3,(H,45,47)
InChIKeyACWZJIPOHIEDQJ-UHFFFAOYSA-N
MW661.20 g/mol
LogP14.28
Rot. Bonds39

About N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide

N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide (PubChem CID 54673550) has the molecular formula C44H88N2O and a molecular weight of 661.20 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide
PubChem CID54673550
Molecular FormulaC44H88N2O
Molecular Weight661.20 g/mol
Exact Mass660.69
IUPAC NameN-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide
SMILESCCCCCCCCCCCCCCCCC(=CCCCC(=O)NCCCCN(C)C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43(39-33-34-40-44(47)45-41-35-36-42-46(3)4)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39H,5-38,40-42H2,1-4H3,(H,45,47)
InChIKeyACWZJIPOHIEDQJ-UHFFFAOYSA-N
XLogP14.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.20
LogP ≤ 514.28
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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Related Compounds

N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
6-(dimethylamino)-N-dodecylhexanamide;hydroiodide
CID 158720185
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
4-(dimethylamino)-N-octadecylbutanamide
CID 126689670
N-[3-(dimethylamino)propyl]octadecanamide;hydrochloride
CID 3019212
18-(dimethylamino)-N-propyloctadecanamide
CID 87286031
N-[3-(dimethylamino)propyl]tetradecanamide;phosphoric acid
CID 71587478
N-[3-(diethylamino)propyl]docosanamide;N-[3-(dimethylamino)propyl]hexadecanamide
CID 175423040
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-pentylicosanamide
CID 139961886

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide?
The IUPAC name of N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide (CID 54673550) is N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide.
What is the SMILES notation for N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide?
The canonical SMILES for N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide is CCCCCCCCCCCCCCCCC(=CCCCC(=O)NCCCCN(C)C)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide?
The InChIKey is ACWZJIPOHIEDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43(39-33-34-40-44(47)45-41-35-36-42-46(3)4)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39H,5-38,40-42H2,1-4H3,(H,45,47).
What are the key properties of N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide?
N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide has a molecular weight of 661.20 g/mol, XLogP of 14.28, 39 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butyl]-6-hexadecyldocos-5-enamide is sourced from PubChem (CID 54673550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).