4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

C24H30N3+ — CID 59050826

IUPAC4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCc1cc(C=Cc2ccc(N(C)C)cc2)c2ccccc2[n+]1CCN(C)C
InChIInChI=1S/C24H30N3/c1-19-18-21(13-10-20-11-14-22(15-12-20)26(4)5)23-8-6-7-9-24(23)27(19)17-16-25(2)3/h6-15,18H,16-17H2,1-5H3/q+1
InChIKeyZGRWYNILGDGKFN-UHFFFAOYSA-N
MW360.53 g/mol
LogP4.23
Rot. Bonds6

About 4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 59050826) has the molecular formula C24H30N3+ and a molecular weight of 360.53 g/mol. Its IUPAC name is 4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
PubChem CID59050826
Molecular FormulaC24H30N3+
Molecular Weight360.53 g/mol
Exact Mass360.24
IUPAC Name4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCc1cc(C=Cc2ccc(N(C)C)cc2)c2ccccc2[n+]1CCN(C)C
InChIInChI=1S/C24H30N3/c1-19-18-21(13-10-20-11-14-22(15-12-20)26(4)5)23-8-6-7-9-24(23)27(19)17-16-25(2)3/h6-15,18H,16-17H2,1-5H3/q+1
InChIKeyZGRWYNILGDGKFN-UHFFFAOYSA-N
XLogP4.23
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (CID 59050826) is 4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is Cc1cc(C=Cc2ccc(N(C)C)cc2)c2ccccc2[n+]1CCN(C)C.
What is the InChIKey of 4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is ZGRWYNILGDGKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3/c1-19-18-21(13-10-20-11-14-22(15-12-20)26(4)5)23-8-6-7-9-24(23)27(19)17-16-25(2)3/h6-15,18H,16-17H2,1-5H3/q+1.
What are the key properties of 4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 360.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 59050826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).