N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate

C12H13ClN2O5 — CID 14272320

IUPACN,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate
SMILESCN(C)C(=O)[n+]1ccc2ccccc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H13N2O.ClHO4/c1-13(2)12(15)14-8-7-10-5-3-4-6-11(10)9-14;2-1(3,4)5/h3-9H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUIGMHAPRZREKOG-UHFFFAOYSA-M
MW300.70 g/mol
LogP-3.10
Rot. Bonds

About N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate

N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate (PubChem CID 14272320) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate.

Molecular Properties

Compound NameN,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate
PubChem CID14272320
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC NameN,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate
SMILESCN(C)C(=O)[n+]1ccc2ccccc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H13N2O.ClHO4/c1-13(2)12(15)14-8-7-10-5-3-4-6-11(10)9-14;2-1(3,4)5/h3-9H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUIGMHAPRZREKOG-UHFFFAOYSA-M
XLogP-3.10
TPSA116.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate?
The IUPAC name of N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate (CID 14272320) is N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate.
What is the SMILES notation for N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate?
The canonical SMILES for N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate is CN(C)C(=O)[n+]1ccc2ccccc2c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate?
The InChIKey is UIGMHAPRZREKOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2O.ClHO4/c1-13(2)12(15)14-8-7-10-5-3-4-6-11(10)9-14;2-1(3,4)5/h3-9H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate?
N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate has a molecular weight of 300.70 g/mol, XLogP of -3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate is sourced from PubChem (CID 14272320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).