1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate

C44H92N2O6S — CID 173344824

IUPAC1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC.CCCCCCCCCCCCCCCCCC1NCCN1CC.CCOS(=O)(=O)O
InChIInChI=1S/C22H46N2.C20H40O2.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23-20-21-24(22)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-6-7(3,4)5/h22-23H,3-21H2,1-2H3;3-19H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyUTKWXTRQLNXLNF-UHFFFAOYSA-N
MW777.29 g/mol
LogP13.14
Rot. Bonds36

About 1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate

1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate (PubChem CID 173344824) has the molecular formula C44H92N2O6S and a molecular weight of 777.29 g/mol. Its IUPAC name is 1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate.

Molecular Properties

Compound Name1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate
PubChem CID173344824
Molecular FormulaC44H92N2O6S
Molecular Weight777.29 g/mol
Exact Mass776.67
IUPAC Name1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC.CCCCCCCCCCCCCCCCCC1NCCN1CC.CCOS(=O)(=O)O
InChIInChI=1S/C22H46N2.C20H40O2.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23-20-21-24(22)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-6-7(3,4)5/h22-23H,3-21H2,1-2H3;3-19H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyUTKWXTRQLNXLNF-UHFFFAOYSA-N
XLogP13.14
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.29
LogP ≤ 513.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-heptadecylimidazolidin-1-yl)acetic acid
CID 70577882
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;nickel(2+)
CID 162067155
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;gallane
CID 174708288

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate?
The IUPAC name of 1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate (CID 173344824) is 1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate.
What is the SMILES notation for 1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate?
The canonical SMILES for 1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC.CCCCCCCCCCCCCCCCCC1NCCN1CC.CCOS(=O)(=O)O.
What is the InChIKey of 1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate?
The InChIKey is UTKWXTRQLNXLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2.C20H40O2.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-23-20-21-24(22)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-6-7(3,4)5/h22-23H,3-21H2,1-2H3;3-19H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of 1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate?
1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate has a molecular weight of 777.29 g/mol, XLogP of 13.14, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-heptadecylimidazolidine;ethyl hydrogen sulfate;ethyl octadecanoate is sourced from PubChem (CID 173344824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).