diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride

C31H54ClNO — CID 173064336

IUPACdiethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)[N+](CC)(CC)C(CC)c1ccccc1.[Cl-]
InChIInChI=1S/C31H54NO.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31(33)32(7-3,8-4)30(6-2)29-26-23-22-24-27-29;/h15-16,22-24,26-27,30H,5-14,17-21,25,28H2,1-4H3;1H/q+1;/p-1
InChIKeyNNDGWUQJGCDZDP-UHFFFAOYSA-M
MW492.23 g/mol
LogP6.56
Rot. Bonds20

About diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride

diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride (PubChem CID 173064336) has the molecular formula C31H54ClNO and a molecular weight of 492.23 g/mol. Its IUPAC name is diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride.

Molecular Properties

Compound Namediethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride
PubChem CID173064336
Molecular FormulaC31H54ClNO
Molecular Weight492.23 g/mol
Exact Mass491.39
IUPAC Namediethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)[N+](CC)(CC)C(CC)c1ccccc1.[Cl-]
InChIInChI=1S/C31H54NO.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31(33)32(7-3,8-4)30(6-2)29-26-23-22-24-27-29;/h15-16,22-24,26-27,30H,5-14,17-21,25,28H2,1-4H3;1H/q+1;/p-1
InChIKeyNNDGWUQJGCDZDP-UHFFFAOYSA-M
XLogP6.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.23
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-phenylethyl)octadeca-9,12-dienamide
CID 74954423
(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891
(Z)-1-(ethenylamino)-1-phenylnonadec-10-en-2-one
CID 170312674
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
dihydroxy-methyl-octadec-9-enoylazanium chloride
CID 173430106
(E,4R)-4-phenyldodec-5-en-2-one
CID 11357371
[[(Z)-octadec-9-enoyl]oxy-diphenylsilyl] (Z)-octadec-9-enoate
CID 156904919
octadec-9-enoic acid;phenylmethanol
CID 67916229
(Z)-octadec-9-enoyl chloride;toluene
CID 175284175
tris((Z)-icos-9-enoic acid);yttrium
CID 155704235

Frequently Asked Questions

What is the IUPAC name of diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride?
The IUPAC name of diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride (CID 173064336) is diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride.
What is the SMILES notation for diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride?
The canonical SMILES for diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride is CCCCCCCCC=CCCCCCCCC(=O)[N+](CC)(CC)C(CC)c1ccccc1.[Cl-].
What is the InChIKey of diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride?
The InChIKey is NNDGWUQJGCDZDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H54NO.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31(33)32(7-3,8-4)30(6-2)29-26-23-22-24-27-29;/h15-16,22-24,26-27,30H,5-14,17-21,25,28H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride?
diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride has a molecular weight of 492.23 g/mol, XLogP of 6.56, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-octadec-9-enoyl-(1-phenylpropyl)azanium chloride is sourced from PubChem (CID 173064336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).