[amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate

C14H18ClN3O2S — CID 110190479

IUPAC[amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate
SMILESCN(C)C(N)=[N+](C)C.O=C([O-])c1sc2ccccc2c1Cl
InChIInChI=1S/C9H5ClO2S.C5H13N3/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;1-7(2)5(6)8(3)4/h1-4H,(H,11,12);6H,1-4H3
InChIKeyNJIMUCVLURZCMR-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.05
Rot. Bonds1

About [amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate

[amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 110190479) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is [amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate
PubChem CID110190479
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name[amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate
SMILESCN(C)C(N)=[N+](C)C.O=C([O-])c1sc2ccccc2c1Cl
InChIInChI=1S/C9H5ClO2S.C5H13N3/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;1-7(2)5(6)8(3)4/h1-4H,(H,11,12);6H,1-4H3
InChIKeyNJIMUCVLURZCMR-UHFFFAOYSA-N
XLogP1.05
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate (CID 110190479) is [amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate is CN(C)C(N)=[N+](C)C.O=C([O-])c1sc2ccccc2c1Cl.
What is the InChIKey of [amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is NJIMUCVLURZCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2S.C5H13N3/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;1-7(2)5(6)8(3)4/h1-4H,(H,11,12);6H,1-4H3.
What are the key properties of [amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate?
[amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 327.84 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(dimethylamino)methylidene]-dimethylazanium;3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 110190479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).