3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate

C12H17NO5S — CID 88787046

IUPAC3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate
SMILESCOC=C/C=[N+](\C)c1ccccc1.COS(=O)(=O)[O-]
InChIInChI=1S/C11H14NO.CH4O4S/c1-12(9-6-10-13-2)11-7-4-3-5-8-11;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/b10-6?,12-9+;
InChIKeyKEPNMEHDZXZBPQ-ZAKDAPIPSA-M
MW287.34 g/mol
LogP1.28
Rot. Bonds4

About 3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate

3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate (PubChem CID 88787046) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate.

Molecular Properties

Compound Name3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate
PubChem CID88787046
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate
SMILESCOC=C/C=[N+](\C)c1ccccc1.COS(=O)(=O)[O-]
InChIInChI=1S/C11H14NO.CH4O4S/c1-12(9-6-10-13-2)11-7-4-3-5-8-11;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/b10-6?,12-9+;
InChIKeyKEPNMEHDZXZBPQ-ZAKDAPIPSA-M
XLogP1.28
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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 3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate?
The IUPAC name of 3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate (CID 88787046) is 3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate.
What is the SMILES notation for 3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate?
The canonical SMILES for 3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate is COC=C/C=[N+](\C)c1ccccc1.COS(=O)(=O)[O-].
What is the InChIKey of 3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate?
The InChIKey is KEPNMEHDZXZBPQ-ZAKDAPIPSA-M. The full InChI is InChI=1S/C11H14NO.CH4O4S/c1-12(9-6-10-13-2)11-7-4-3-5-8-11;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/b10-6?,12-9+;.
What are the key properties of 3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate?
3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate has a molecular weight of 287.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyprop-2-enylidene-methyl-phenylazanium;methyl sulfate is sourced from PubChem (CID 88787046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).