(1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate

C10H15N3O4S — CID 140653375

IUPAC(1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate
SMILESCCO/C([O-])=N/S(=O)(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C10H15N3O4S/c1-4-17-10(14)11-18(15,16)13-7-5-9(6-8-13)12(2)3/h5-8H,4H2,1-3H3
InChIKeyUHKFHIPLZFKIHJ-UHFFFAOYSA-N
MW273.31 g/mol
LogP-1.11
Rot. Bonds4

About (1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate

(1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate (PubChem CID 140653375) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is (1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate.

Molecular Properties

Compound Name(1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate
PubChem CID140653375
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name(1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate
SMILESCCO/C([O-])=N/S(=O)(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C10H15N3O4S/c1-4-17-10(14)11-18(15,16)13-7-5-9(6-8-13)12(2)3/h5-8H,4H2,1-3H3
InChIKeyUHKFHIPLZFKIHJ-UHFFFAOYSA-N
XLogP-1.11
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate?
The IUPAC name of (1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate (CID 140653375) is (1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate.
What is the SMILES notation for (1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate?
The canonical SMILES for (1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate is CCO/C([O-])=N/S(=O)(=O)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of (1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate?
The InChIKey is UHKFHIPLZFKIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-4-17-10(14)11-18(15,16)13-7-5-9(6-8-13)12(2)3/h5-8H,4H2,1-3H3.
What are the key properties of (1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate?
(1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate has a molecular weight of 273.31 g/mol, XLogP of -1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate is sourced from PubChem (CID 140653375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).