N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide

C21H23IN2 — CID 67531085

IUPACN,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide
SMILESCN(C)c1ccc(C=CCC[n+]2cccc3ccccc32)cc1.[I-]
InChIInChI=1S/C21H23N2.HI/c1-22(2)20-14-12-18(13-15-20)8-5-6-16-23-17-7-10-19-9-3-4-11-21(19)23;/h3-5,7-15,17H,6,16H2,1-2H3;1H/q+1;/p-1
InChIKeyBFABKQJJROURIW-UHFFFAOYSA-M
MW430.33 g/mol
LogP1.30
Rot. Bonds5

About N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide

N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide (PubChem CID 67531085) has the molecular formula C21H23IN2 and a molecular weight of 430.33 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide.

Molecular Properties

Compound NameN,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide
PubChem CID67531085
Molecular FormulaC21H23IN2
Molecular Weight430.33 g/mol
Exact Mass430.09
IUPAC NameN,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide
SMILESCN(C)c1ccc(C=CCC[n+]2cccc3ccccc32)cc1.[I-]
InChIInChI=1S/C21H23N2.HI/c1-22(2)20-14-12-18(13-15-20)8-5-6-16-23-17-7-10-19-9-3-4-11-21(19)23;/h3-5,7-15,17H,6,16H2,1-2H3;1H/q+1;/p-1
InChIKeyBFABKQJJROURIW-UHFFFAOYSA-M
XLogP1.30
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
4-[(E)-hept-1-enyl]-N,N-dimethylaniline
CID 101050911
N,N-dimethyl-4-[(E)-3-phenylprop-1-enyl]aniline
CID 10728588
N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline
CID 76662141
1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline
CID 122228564
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-3-yl)ethenyl]aniline
CID 122228565

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide?
The IUPAC name of N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide (CID 67531085) is N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide.
What is the SMILES notation for N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide?
The canonical SMILES for N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide is CN(C)c1ccc(C=CCC[n+]2cccc3ccccc32)cc1.[I-].
What is the InChIKey of N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide?
The InChIKey is BFABKQJJROURIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2.HI/c1-22(2)20-14-12-18(13-15-20)8-5-6-16-23-17-7-10-19-9-3-4-11-21(19)23;/h3-5,7-15,17H,6,16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide?
N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide has a molecular weight of 430.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide is sourced from PubChem (CID 67531085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).