hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile

C7H14N2O5S — CID 10933546

IUPAChydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile
SMILESC[N+]1(CC#N)CCOCC1.O=S(=O)([O-])O
InChIInChI=1S/C7H13N2O.H2O4S/c1-9(3-2-8)4-6-10-7-5-9;1-5(2,3)4/h3-7H2,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyBUVZVFMSZAEVFZ-UHFFFAOYSA-M
MW238.26 g/mol
LogP-1.01
Rot. Bonds1

About hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile

hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile (PubChem CID 10933546) has the molecular formula C7H14N2O5S and a molecular weight of 238.26 g/mol. Its IUPAC name is hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile.

Molecular Properties

Compound Namehydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile
PubChem CID10933546
Molecular FormulaC7H14N2O5S
Molecular Weight238.26 g/mol
Exact Mass238.06
IUPAC Namehydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile
SMILESC[N+]1(CC#N)CCOCC1.O=S(=O)([O-])O
InChIInChI=1S/C7H13N2O.H2O4S/c1-9(3-2-8)4-6-10-7-5-9;1-5(2,3)4/h3-7H2,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyBUVZVFMSZAEVFZ-UHFFFAOYSA-M
XLogP-1.01
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile?
The IUPAC name of hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile (CID 10933546) is hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile.
What is the SMILES notation for hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile?
The canonical SMILES for hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile is C[N+]1(CC#N)CCOCC1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile?
The InChIKey is BUVZVFMSZAEVFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2O.H2O4S/c1-9(3-2-8)4-6-10-7-5-9;1-5(2,3)4/h3-7H2,1H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile?
hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile has a molecular weight of 238.26 g/mol, XLogP of -1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;2-(4-methylmorpholin-4-ium-4-yl)acetonitrile is sourced from PubChem (CID 10933546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).