benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide

C27H51NO3 — CID 141193761

IUPACbenzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide
SMILESCCCCCCCCCCCCCCCCCC[NH+](Cc1ccccc1)CC(O)O.[OH-]
InChIInChI=1S/C27H49NO2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(25-27(29)30)24-26-21-18-17-19-22-26;/h17-19,21-22,27,29-30H,2-16,20,23-25H2,1H3;1H2
InChIKeyRTNYYDICIFMDEX-UHFFFAOYSA-N
MW437.71 g/mol
LogP5.47
Rot. Bonds21

About benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide

benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide (PubChem CID 141193761) has the molecular formula C27H51NO3 and a molecular weight of 437.71 g/mol. Its IUPAC name is benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide.

Molecular Properties

Compound Namebenzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide
PubChem CID141193761
Molecular FormulaC27H51NO3
Molecular Weight437.71 g/mol
Exact Mass437.39
IUPAC Namebenzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide
SMILESCCCCCCCCCCCCCCCCCC[NH+](Cc1ccccc1)CC(O)O.[OH-]
InChIInChI=1S/C27H49NO2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(25-27(29)30)24-26-21-18-17-19-22-26;/h17-19,21-22,27,29-30H,2-16,20,23-25H2,1H3;1H2
InChIKeyRTNYYDICIFMDEX-UHFFFAOYSA-N
XLogP5.47
TPSA74.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl-di(nonyl)azanium chloride
CID 139949788
benzyl-dodecyl-methylazanium hydroxide
CID 87456417
benzyl-(4-dodecoxy-2-hydroxybutyl)-(2-hydroxyethyl)azanium chloride
CID 91872491
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
hexylbenzene;hydrogen peroxide
CID 90001206
hexakis(decane);ethylbenzene
CID 173398562
benzyl-heptatriacontan-19-yl-methylazanium chloride
CID 139462736
1-phenylmethoxydecan-1-ol
CID 152749890
trioctylazanium hydroxide
CID 22253318
tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)
CID 139052518
2-methyl-1-phenyltetradecan-3-ol;hydrate
CID 173347610
N-(2-phenylethyl)undecan-1-amine oxide
CID 122613317

Frequently Asked Questions

What is the IUPAC name of benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide?
The IUPAC name of benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide (CID 141193761) is benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide.
What is the SMILES notation for benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide?
The canonical SMILES for benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide is CCCCCCCCCCCCCCCCCC[NH+](Cc1ccccc1)CC(O)O.[OH-].
What is the InChIKey of benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide?
The InChIKey is RTNYYDICIFMDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(25-27(29)30)24-26-21-18-17-19-22-26;/h17-19,21-22,27,29-30H,2-16,20,23-25H2,1H3;1H2.
What are the key properties of benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide?
benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide has a molecular weight of 437.71 g/mol, XLogP of 5.47, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide is sourced from PubChem (CID 141193761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).