[(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate

C16H21ClN3O4+ — CID 139237058

IUPAC[(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C(/C=[N+](C)C)[n+]1ccc2ccccc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H21N3.ClHO4/c1-17(2)12-16(13-18(3)4)19-10-9-14-7-5-6-8-15(14)11-19;2-1(3,4)5/h5-13H,1-4H3;(H,2,3,4,5)/q+2;/p-1
InChIKeyUHZRVUNZPFRMLA-UHFFFAOYSA-M
MW354.81 g/mol
LogP-2.93
Rot. Bonds3

About [(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate

[(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate (PubChem CID 139237058) has the molecular formula C16H21ClN3O4+ and a molecular weight of 354.81 g/mol. Its IUPAC name is [(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate
PubChem CID139237058
Molecular FormulaC16H21ClN3O4+
Molecular Weight354.81 g/mol
Exact Mass354.12
IUPAC Name[(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)/C=C(/C=[N+](C)C)[n+]1ccc2ccccc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H21N3.ClHO4/c1-17(2)12-16(13-18(3)4)19-10-9-14-7-5-6-8-15(14)11-19;2-1(3,4)5/h5-13H,1-4H3;(H,2,3,4,5)/q+2;/p-1
InChIKeyUHZRVUNZPFRMLA-UHFFFAOYSA-M
XLogP-2.93
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate?
The IUPAC name of [(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate (CID 139237058) is [(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate?
The canonical SMILES for [(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate is CN(C)/C=C(/C=[N+](C)C)[n+]1ccc2ccccc2c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate?
The InChIKey is UHZRVUNZPFRMLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N3.ClHO4/c1-17(2)12-16(13-18(3)4)19-10-9-14-7-5-6-8-15(14)11-19;2-1(3,4)5/h5-13H,1-4H3;(H,2,3,4,5)/q+2;/p-1.
What are the key properties of [(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate?
[(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate has a molecular weight of 354.81 g/mol, XLogP of -2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(dimethylamino)-2-isoquinolin-2-ium-2-ylprop-2-enylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 139237058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).