benzyl-diethyl-octadecanoylazanium chloride

C29H52ClNO — CID 174424505

IUPACbenzyl-diethyl-octadecanoylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)[N+](CC)(CC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C29H52NO.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30(5-2,6-3)27-28-24-21-20-22-25-28;/h20-22,24-25H,4-19,23,26-27H2,1-3H3;1H/q+1;/p-1
InChIKeyBIUUEDOQISCXMI-UHFFFAOYSA-M
MW466.19 g/mol
LogP5.84
Rot. Bonds20

About benzyl-diethyl-octadecanoylazanium chloride

benzyl-diethyl-octadecanoylazanium chloride (PubChem CID 174424505) has the molecular formula C29H52ClNO and a molecular weight of 466.19 g/mol. Its IUPAC name is benzyl-diethyl-octadecanoylazanium chloride.

Molecular Properties

Compound Namebenzyl-diethyl-octadecanoylazanium chloride
PubChem CID174424505
Molecular FormulaC29H52ClNO
Molecular Weight466.19 g/mol
Exact Mass465.37
IUPAC Namebenzyl-diethyl-octadecanoylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)[N+](CC)(CC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C29H52NO.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30(5-2,6-3)27-28-24-21-20-22-25-28;/h20-22,24-25H,4-19,23,26-27H2,1-3H3;1H/q+1;/p-1
InChIKeyBIUUEDOQISCXMI-UHFFFAOYSA-M
XLogP5.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.19
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-dimethyl-tetradecanoylazanium
CID 88833628
benzyl-icosanoyl-dimethylazanium
CID 88833236
benzyl-dimethyl-undecanoylazanium
CID 88833769
benzyl(trimethyl)azanium;hexanoic acid
CID 71445176
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
1-phenylheptadecan-2-one
CID 12920609
N-benzylundecanamide
CID 5078198
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
tribenzyl(decyl)azanium iodide
CID 87778750
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819

Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-octadecanoylazanium chloride?
The IUPAC name of benzyl-diethyl-octadecanoylazanium chloride (CID 174424505) is benzyl-diethyl-octadecanoylazanium chloride.
What is the SMILES notation for benzyl-diethyl-octadecanoylazanium chloride?
The canonical SMILES for benzyl-diethyl-octadecanoylazanium chloride is CCCCCCCCCCCCCCCCCC(=O)[N+](CC)(CC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-diethyl-octadecanoylazanium chloride?
The InChIKey is BIUUEDOQISCXMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H52NO.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30(5-2,6-3)27-28-24-21-20-22-25-28;/h20-22,24-25H,4-19,23,26-27H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-diethyl-octadecanoylazanium chloride?
benzyl-diethyl-octadecanoylazanium chloride has a molecular weight of 466.19 g/mol, XLogP of 5.84, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-octadecanoylazanium chloride is sourced from PubChem (CID 174424505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).