N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide

C63H124N2O6 — CID 173348990

IUPACN-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide
SMILESCCCCCCCCCCCC=CCCCCCCCN(CC(O)CO)C(=O)CC(CC)CCCCC.CCCCCCCCCCCCCCC=CN(CC(O)CO)C(=O)C(C)C(CC)CCCCC
InChIInChI=1S/C33H65NO3.C30H59NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-34(29-32(36)30-35)33(37)28-31(6-3)26-24-8-5-2;1-5-8-10-11-12-13-14-15-16-17-18-19-20-22-24-31(25-29(33)26-32)30(34)27(4)28(7-3)23-21-9-6-2/h17-18,31-32,35-36H,4-16,19-30H2,1-3H3;22,24,27-29,32-33H,5-21,23,25-26H2,1-4H3
InChIKeyJYDJFHCOGNKGOZ-UHFFFAOYSA-N
MW1005.69 g/mol
LogP17.00
Rot. Bonds52

About N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide

N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide (PubChem CID 173348990) has the molecular formula C63H124N2O6 and a molecular weight of 1005.69 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide
PubChem CID173348990
Molecular FormulaC63H124N2O6
Molecular Weight1005.69 g/mol
Exact Mass1004.95
IUPAC NameN-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide
SMILESCCCCCCCCCCCC=CCCCCCCCN(CC(O)CO)C(=O)CC(CC)CCCCC.CCCCCCCCCCCCCCC=CN(CC(O)CO)C(=O)C(C)C(CC)CCCCC
InChIInChI=1S/C33H65NO3.C30H59NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-34(29-32(36)30-35)33(37)28-31(6-3)26-24-8-5-2;1-5-8-10-11-12-13-14-15-16-17-18-19-20-22-24-31(25-29(33)26-32)30(34)27(4)28(7-3)23-21-9-6-2/h17-18,31-32,35-36H,4-16,19-30H2,1-3H3;22,24,27-29,32-33H,5-21,23,25-26H2,1-4H3
InChIKeyJYDJFHCOGNKGOZ-UHFFFAOYSA-N
XLogP17.00
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.69
LogP ≤ 517.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide
CID 54159399
N-(2,3-dihydroxypropyl)-2-hydroxy-N-octadeca-9,12-dienylpropanamide
CID 91520523
N-(2,3-dihydroxypropyl)-N-hexadecyl-2-hydroxypropanamide
CID 10150593
N-(2,3-dihydroxypropyl)-N-hexadecyl-2-methylheptanamide
CID 10310351
N-dec-9-enyl-N-decyl-3-hexyltetradecanamide
CID 20565310
N,N-dimethyl-3-nonyldocos-13-enamide
CID 123595893
octadec-9-ene-1,2-diol
CID 139720566
3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol
CID 101275334
3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol
CID 76710397
(E)-19-ethylhexacos-12-ene
CID 173194168
16-ethylhenicos-6-ene
CID 173194293
(E)-14-ethylnonadec-7-ene
CID 173194393

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide (CID 173348990) is N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide is CCCCCCCCCCCC=CCCCCCCCN(CC(O)CO)C(=O)CC(CC)CCCCC.CCCCCCCCCCCCCCC=CN(CC(O)CO)C(=O)C(C)C(CC)CCCCC.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide?
The InChIKey is JYDJFHCOGNKGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65NO3.C30H59NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-34(29-32(36)30-35)33(37)28-31(6-3)26-24-8-5-2;1-5-8-10-11-12-13-14-15-16-17-18-19-20-22-24-31(25-29(33)26-32)30(34)27(4)28(7-3)23-21-9-6-2/h17-18,31-32,35-36H,4-16,19-30H2,1-3H3;22,24,27-29,32-33H,5-21,23,25-26H2,1-4H3.
What are the key properties of N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide?
N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide has a molecular weight of 1005.69 g/mol, XLogP of 17.00, 52 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-1-enyl-2-methyloctanamide;N-(2,3-dihydroxypropyl)-3-ethyl-N-icos-8-enyloctanamide is sourced from PubChem (CID 173348990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).