2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate

C24H49NO5S — CID 154635962

IUPAC2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC(COS(=O)(=O)O)C1COCCN1CC
InChIInChI=1S/C24H49NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(21-30-31(26,27)28)24-22-29-20-19-25(24)4-2/h23-24H,3-22H2,1-2H3,(H,26,27,28)
InChIKeyKVOMPTPSSSHPBD-UHFFFAOYSA-N
MW463.73 g/mol
LogP6.01
Rot. Bonds20

About 2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate

2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate (PubChem CID 154635962) has the molecular formula C24H49NO5S and a molecular weight of 463.73 g/mol. Its IUPAC name is 2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate.

Molecular Properties

Compound Name2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate
PubChem CID154635962
Molecular FormulaC24H49NO5S
Molecular Weight463.73 g/mol
Exact Mass463.33
IUPAC Name2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC(COS(=O)(=O)O)C1COCCN1CC
InChIInChI=1S/C24H49NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(21-30-31(26,27)28)24-22-29-20-19-25(24)4-2/h23-24H,3-22H2,1-2H3,(H,26,27,28)
InChIKeyKVOMPTPSSSHPBD-UHFFFAOYSA-N
XLogP6.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.73
LogP ≤ 56.01
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-ethyl-4-hexadecylmorpholine;ethyl hydrogen sulfate
CID 158591887
(2-dodecan-6-yl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
CID 168787589
2-decylhenicosyl hydrogen sulfate
CID 101287509
2-heptadecyltetracosyl hydrogen sulfate
CID 101289299
2-heptyldecyl hydrogen sulfate
CID 101287305
2-hexadecyltricosyl hydrogen sulfate
CID 101289271
2-octyltricosyl hydrogen sulfate
CID 101287411
2-heptylpentadecyl hydrogen sulfate
CID 101287323
2-nonyloctadecyl hydrogen sulfate
CID 101287447
2-undecylheptadecyl hydrogen sulfate
CID 101287541
2-[(E)-hept-1-enyl]octadecyl hydrogen sulfate
CID 101290349
[(E)-2-hexadecyltricos-3-enyl] hydrogen sulfate
CID 101288593

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate?
The IUPAC name of 2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate (CID 154635962) is 2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate.
What is the SMILES notation for 2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate?
The canonical SMILES for 2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate is CCCCCCCCCCCCCCCCC(COS(=O)(=O)O)C1COCCN1CC.
What is the InChIKey of 2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate?
The InChIKey is KVOMPTPSSSHPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(21-30-31(26,27)28)24-22-29-20-19-25(24)4-2/h23-24H,3-22H2,1-2H3,(H,26,27,28).
What are the key properties of 2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate?
2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate has a molecular weight of 463.73 g/mol, XLogP of 6.01, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylmorpholin-3-yl)octadecyl hydrogen sulfate is sourced from PubChem (CID 154635962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).