ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride

C35H74ClNO2 — CID 139898647

IUPACethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(CC)CC(O)COCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C35H74NO2.ClH/c1-5-8-10-12-14-16-18-19-20-21-23-25-27-29-31-36(4,7-3)33-35(37)34-38-32-30-28-26-24-22-17-15-13-11-9-6-2;/h35,37H,5-34H2,1-4H3;1H/q+1;/p-1
InChIKeyKAICOHHKNKWKKZ-UHFFFAOYSA-M
MW576.44 g/mol
LogP7.63
Rot. Bonds32

About ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride

ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride (PubChem CID 139898647) has the molecular formula C35H74ClNO2 and a molecular weight of 576.44 g/mol. Its IUPAC name is ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride.

Molecular Properties

Compound Nameethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride
PubChem CID139898647
Molecular FormulaC35H74ClNO2
Molecular Weight576.44 g/mol
Exact Mass575.54
IUPAC Nameethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(CC)CC(O)COCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C35H74NO2.ClH/c1-5-8-10-12-14-16-18-19-20-21-23-25-27-29-31-36(4,7-3)33-35(37)34-38-32-30-28-26-24-22-17-15-13-11-9-6-2;/h35,37H,5-34H2,1-4H3;1H/q+1;/p-1
InChIKeyKAICOHHKNKWKKZ-UHFFFAOYSA-M
XLogP7.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.44
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium
CID 100954703
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
triethyl-(2-hydroxy-3-tetradecoxypropyl)azanium chloride
CID 71335416
[2-hydroxy-3-(2-tetradecoxyethoxy)propyl]-trimethylazanium
CID 15825767
[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
CID 100925499
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88657652
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
[2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride
CID 71623864

Frequently Asked Questions

What is the IUPAC name of ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride?
The IUPAC name of ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride (CID 139898647) is ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride.
What is the SMILES notation for ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride?
The canonical SMILES for ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride is CCCCCCCCCCCCCCCC[N+](C)(CC)CC(O)COCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride?
The InChIKey is KAICOHHKNKWKKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H74NO2.ClH/c1-5-8-10-12-14-16-18-19-20-21-23-25-27-29-31-36(4,7-3)33-35(37)34-38-32-30-28-26-24-22-17-15-13-11-9-6-2;/h35,37H,5-34H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride?
ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride has a molecular weight of 576.44 g/mol, XLogP of 7.63, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride is sourced from PubChem (CID 139898647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).