3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate

C24H51NO5S — CID 158591887

IUPAC3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCN1CCOCC1CC.CCOS(=O)(=O)O
InChIInChI=1S/C22H45NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20-24-21-22(23)4-2;1-2-6-7(3,4)5/h22H,3-21H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyHUNVVUHTRMYZOM-UHFFFAOYSA-N
MW465.74 g/mol
LogP6.40
Rot. Bonds18

About 3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate

3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate (PubChem CID 158591887) has the molecular formula C24H51NO5S and a molecular weight of 465.74 g/mol. Its IUPAC name is 3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate.

Molecular Properties

Compound Name3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate
PubChem CID158591887
Molecular FormulaC24H51NO5S
Molecular Weight465.74 g/mol
Exact Mass465.35
IUPAC Name3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCN1CCOCC1CC.CCOS(=O)(=O)O
InChIInChI=1S/C22H45NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20-24-21-22(23)4-2;1-2-6-7(3,4)5/h22H,3-21H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyHUNVVUHTRMYZOM-UHFFFAOYSA-N
XLogP6.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.74
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,4-di(tridecyl)morpholine
CID 172742724
4-(9-bromononyl)-3-ethylmorpholine
CID 105343626
6-(3-ethylmorpholin-4-yl)hexan-3-one
CID 106801201
N-methyl-1-(4-octylmorpholin-3-yl)methanamine
CID 83099737
4-(3-chloropropyl)-3-ethylmorpholine
CID 61288570
4-(3-bromopropyl)-3-ethylmorpholine
CID 61288372
3-(4-butylmorpholin-3-yl)propanoic acid
CID 117009382
N-[4-(3-ethylmorpholin-4-yl)butyl]cyclopropanamine
CID 62432568
2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate
CID 154635962
4-hexylmorpholine-3-carboxamide
CID 174697838
N-[(4-nonylmorpholin-3-yl)methyl]propan-2-amine
CID 83100021
N-[3-(3-ethylmorpholin-4-yl)propyl]cyclopropanamine
CID 60867675

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate?
The IUPAC name of 3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate (CID 158591887) is 3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate.
What is the SMILES notation for 3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate?
The canonical SMILES for 3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate is CCCCCCCCCCCCCCCCN1CCOCC1CC.CCOS(=O)(=O)O.
What is the InChIKey of 3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate?
The InChIKey is HUNVVUHTRMYZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20-24-21-22(23)4-2;1-2-6-7(3,4)5/h22H,3-21H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of 3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate?
3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate has a molecular weight of 465.74 g/mol, XLogP of 6.40, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate is sourced from PubChem (CID 158591887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).