1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate

C15H18Cl2N4O2 — CID 139170895

IUPAC1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate
SMILESCN(C)c1cc[n+](-c2nc3ccccc3nc2Cl)cc1.O.O.[Cl-]
InChIInChI=1S/C15H14ClN4.ClH.2H2O/c1-19(2)11-7-9-20(10-8-11)15-14(16)17-12-5-3-4-6-13(12)18-15;;;/h3-10H,1-2H3;1H;2*1H2/q+1;;;/p-1
InChIKeyPOJVTZKZBLMOQI-UHFFFAOYSA-M
MW357.24 g/mol
LogP-2.02
Rot. Bonds2

About 1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate

1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate (PubChem CID 139170895) has the molecular formula C15H18Cl2N4O2 and a molecular weight of 357.24 g/mol. Its IUPAC name is 1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate.

Molecular Properties

Compound Name1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate
PubChem CID139170895
Molecular FormulaC15H18Cl2N4O2
Molecular Weight357.24 g/mol
Exact Mass356.08
IUPAC Name1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate
SMILESCN(C)c1cc[n+](-c2nc3ccccc3nc2Cl)cc1.O.O.[Cl-]
InChIInChI=1S/C15H14ClN4.ClH.2H2O/c1-19(2)11-7-9-20(10-8-11)15-14(16)17-12-5-3-4-6-13(12)18-15;;;/h3-10H,1-2H3;1H;2*1H2/q+1;;;/p-1
InChIKeyPOJVTZKZBLMOQI-UHFFFAOYSA-M
XLogP-2.02
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride
CID 13350080
CID 10439625
CID 10439625
1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 10512500
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
CID 46846045
N,N-dimethylaniline;quinoline
CID 70437285
1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 15935242
4-[(E)-[(E)-(2-chloroquinolin-3-yl)methylidenehydrazinylidene]methyl]-N,N-dimethylaniline
CID 25105630
N,N-dimethylaniline
CID 70392672
4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline
CID 177410434
2-chloro-3-(chloromethyl)quinoxaline
CID 119089737
6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine
CID 118602761
[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride
CID 10757535

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate?
The IUPAC name of 1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate (CID 139170895) is 1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate.
What is the SMILES notation for 1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate?
The canonical SMILES for 1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate is CN(C)c1cc[n+](-c2nc3ccccc3nc2Cl)cc1.O.O.[Cl-].
What is the InChIKey of 1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate?
The InChIKey is POJVTZKZBLMOQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14ClN4.ClH.2H2O/c1-19(2)11-7-9-20(10-8-11)15-14(16)17-12-5-3-4-6-13(12)18-15;;;/h3-10H,1-2H3;1H;2*1H2/q+1;;;/p-1.
What are the key properties of 1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate?
1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate has a molecular weight of 357.24 g/mol, XLogP of -2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate is sourced from PubChem (CID 139170895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).