N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride

C23H49ClN2O2 — CID 170842527

IUPACN-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride
SMILESCCCCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)CCO.Cl
InChIInChI=1S/C23H48N2O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)24-19-17-20-25(2,3)21-22-26;/h26H,4-22H2,1-3H3;1H
InChIKeyNRAJMYBUKHULGZ-UHFFFAOYSA-N
MW421.11 g/mol
LogP5.11
Rot. Bonds20

About N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride

N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride (PubChem CID 170842527) has the molecular formula C23H49ClN2O2 and a molecular weight of 421.11 g/mol. Its IUPAC name is N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride
PubChem CID170842527
Molecular FormulaC23H49ClN2O2
Molecular Weight421.11 g/mol
Exact Mass420.35
IUPAC NameN-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride
SMILESCCCCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)CCO.Cl
InChIInChI=1S/C23H48N2O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)24-19-17-20-25(2,3)21-22-26;/h26H,4-22H2,1-3H3;1H
InChIKeyNRAJMYBUKHULGZ-UHFFFAOYSA-N
XLogP5.11
TPSA55.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.11
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate
CID 170840117
bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide
CID 172747329
2-hydroxyethyl-dimethyl-octadecylazanium;nitrous acid
CID 174836924
N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate
CID 170845190
2-hydroxyethyl-dimethyl-octylazanium hexafluorophosphate
CID 177164068
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium
CID 19965971
docosyl-(16-hydroxyhexadecyl)-dimethylazanium
CID 141314234
16-hydroxyhexadecyl-dimethyl-octadecylazanium
CID 88609359
3-hydroxypropyl-dimethyl-octylazanium
CID 139953479
21-hydroxyhenicosyl-dimethyl-octadecylazanium
CID 159508846

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride?
The IUPAC name of N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride (CID 170842527) is N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride.
What is the SMILES notation for N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride?
The canonical SMILES for N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride is CCCCCCCCCCCCCCC/C([O-])=N/CCC[N+](C)(C)CCO.Cl.
What is the InChIKey of N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride?
The InChIKey is NRAJMYBUKHULGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(27)24-19-17-20-25(2,3)21-22-26;/h26H,4-22H2,1-3H3;1H.
What are the key properties of N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride?
N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride has a molecular weight of 421.11 g/mol, XLogP of 5.11, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride is sourced from PubChem (CID 170842527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).