N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate

C28H60N2O6S — CID 170845190

IUPACN-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC/C([O-])=N/CC[N+](CC)(CC)CCO.CCOS(=O)(=O)O
InChIInChI=1S/C26H54N2O2.C2H6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)27-22-23-28(5-2,6-3)24-25-29;1-2-6-7(3,4)5/h29H,4-25H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeySTDNLQPRAPEPQC-UHFFFAOYSA-N
MW552.86 g/mol
LogP5.68
Rot. Bonds25

About N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate

N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate (PubChem CID 170845190) has the molecular formula C28H60N2O6S and a molecular weight of 552.86 g/mol. Its IUPAC name is N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate.

Molecular Properties

Compound NameN-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate
PubChem CID170845190
Molecular FormulaC28H60N2O6S
Molecular Weight552.86 g/mol
Exact Mass552.42
IUPAC NameN-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC/C([O-])=N/CC[N+](CC)(CC)CCO.CCOS(=O)(=O)O
InChIInChI=1S/C26H54N2O2.C2H6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)27-22-23-28(5-2,6-3)24-25-29;1-2-6-7(3,4)5/h29H,4-25H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeySTDNLQPRAPEPQC-UHFFFAOYSA-N
XLogP5.68
TPSA119.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.86
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[ethyl(dimethyl)azaniumyl]propyl]docosanimidate;ethyl hydrogen sulfate
CID 170840117
sodium (Z)-N-(2-sulfooxyethyl)octadec-9-enimidate
CID 170847700
N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride
CID 170842527
ethyl hydrogen sulfate;tributyl(ethyl)azanium
CID 158231583
sodium N-(2-sulfoethyl)heptadecanimidate
CID 101283128
potassium N-(2-sulfoethyl)nonadecanimidate
CID 101283135
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698
potassium N-(3-sulfopropyl)icosanimidate
CID 101283713
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
potassium N-(4-sulfobutyl)hexadecanimidate
CID 101284404

Frequently Asked Questions

What is the IUPAC name of N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate?
The IUPAC name of N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate (CID 170845190) is N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate.
What is the SMILES notation for N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate?
The canonical SMILES for N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate is CCCCCCCCCCCCCCCCC/C([O-])=N/CC[N+](CC)(CC)CCO.CCOS(=O)(=O)O.
What is the InChIKey of N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate?
The InChIKey is STDNLQPRAPEPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2O2.C2H6O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)27-22-23-28(5-2,6-3)24-25-29;1-2-6-7(3,4)5/h29H,4-25H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate?
N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate has a molecular weight of 552.86 g/mol, XLogP of 5.68, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[diethyl(2-hydroxyethyl)azaniumyl]ethyl]octadecanimidate;ethyl hydrogen sulfate is sourced from PubChem (CID 170845190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).