benzyl-diethyl-(2-hydroxytetradecyl)azanium

C25H46NO+ — CID 71328977

IUPACbenzyl-diethyl-(2-hydroxytetradecyl)azanium
SMILESCCCCCCCCCCCCC(O)C[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C25H46NO/c1-4-7-8-9-10-11-12-13-14-18-21-25(27)23-26(5-2,6-3)22-24-19-16-15-17-20-24/h15-17,19-20,25,27H,4-14,18,21-23H2,1-3H3/q+1
InChIKeyOBEBBOUYWXOZRK-UHFFFAOYSA-N
MW376.65 g/mol
LogP6.72
Rot. Bonds17

About benzyl-diethyl-(2-hydroxytetradecyl)azanium

benzyl-diethyl-(2-hydroxytetradecyl)azanium (PubChem CID 71328977) has the molecular formula C25H46NO+ and a molecular weight of 376.65 g/mol. Its IUPAC name is benzyl-diethyl-(2-hydroxytetradecyl)azanium.

Molecular Properties

Compound Namebenzyl-diethyl-(2-hydroxytetradecyl)azanium
PubChem CID71328977
Molecular FormulaC25H46NO+
Molecular Weight376.65 g/mol
Exact Mass376.36
IUPAC Namebenzyl-diethyl-(2-hydroxytetradecyl)azanium
SMILESCCCCCCCCCCCCC(O)C[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C25H46NO/c1-4-7-8-9-10-11-12-13-14-18-21-25(27)23-26(5-2,6-3)22-24-19-16-15-17-20-24/h15-17,19-20,25,27H,4-14,18,21-23H2,1-3H3/q+1
InChIKeyOBEBBOUYWXOZRK-UHFFFAOYSA-N
XLogP6.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.65
LogP ≤ 56.72
H-Bond Donors ≤ 51
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

diethyl-bis(2-hydroxyoctadecyl)azanium
CID 87485122
bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate
CID 19822920
benzyl-diethyl-octylazanium bromide
CID 71430300
benzyl-(7-hydroxydodecyl)-dimethylazanium chloride
CID 171616615
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
benzyl-diethyl-[3-[[(Z)-12-hydroxyoctadec-9-enoyl]amino]propyl]azanium
CID 88813231
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-tri(tetradecyl)azanium
CID 90292155
dibenzyl(dioctyl)azanium
CID 87777407
benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride
CID 158505012
7-octadecyl-1-phenylpentacosan-2-ol
CID 162497246
2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium
CID 101276731

Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-(2-hydroxytetradecyl)azanium?
The IUPAC name of benzyl-diethyl-(2-hydroxytetradecyl)azanium (CID 71328977) is benzyl-diethyl-(2-hydroxytetradecyl)azanium.
What is the SMILES notation for benzyl-diethyl-(2-hydroxytetradecyl)azanium?
The canonical SMILES for benzyl-diethyl-(2-hydroxytetradecyl)azanium is CCCCCCCCCCCCC(O)C[N+](CC)(CC)Cc1ccccc1.
What is the InChIKey of benzyl-diethyl-(2-hydroxytetradecyl)azanium?
The InChIKey is OBEBBOUYWXOZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46NO/c1-4-7-8-9-10-11-12-13-14-18-21-25(27)23-26(5-2,6-3)22-24-19-16-15-17-20-24/h15-17,19-20,25,27H,4-14,18,21-23H2,1-3H3/q+1.
What are the key properties of benzyl-diethyl-(2-hydroxytetradecyl)azanium?
benzyl-diethyl-(2-hydroxytetradecyl)azanium has a molecular weight of 376.65 g/mol, XLogP of 6.72, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-(2-hydroxytetradecyl)azanium is sourced from PubChem (CID 71328977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).