N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide

C21H23IN2 — CID 6438008

IUPACN-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide
SMILESCCCC[n+]1ccc(/C=C/Nc2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C21H22N2.HI/c1-2-3-16-23-17-14-18(20-11-7-8-12-21(20)23)13-15-22-19-9-5-4-6-10-19;/h4-15,17H,2-3,16H2,1H3;1H
InChIKeyJCWFAEYHVJQCNY-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.01
Rot. Bonds6

About N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide

N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide (PubChem CID 6438008) has the molecular formula C21H23IN2 and a molecular weight of 430.33 g/mol. Its IUPAC name is N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide
PubChem CID6438008
Molecular FormulaC21H23IN2
Molecular Weight430.33 g/mol
Exact Mass430.09
IUPAC NameN-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide
SMILESCCCC[n+]1ccc(/C=C/Nc2ccccc2)c2ccccc21.[I-]
InChIInChI=1S/C21H22N2.HI/c1-2-3-16-23-17-14-18(20-11-7-8-12-21(20)23)13-15-22-19-9-5-4-6-10-19;/h4-15,17H,2-3,16H2,1H3;1H
InChIKeyJCWFAEYHVJQCNY-UHFFFAOYSA-N
XLogP2.01
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
CID 53315732
N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline
CID 67675699
4-[2-(1-decylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 90739029
(2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole
CID 6437095
4-methyl-1-pentylquinolin-1-ium
CID 86110329
N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline
CID 20668137
butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium
CID 59128216
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
CID 89320038
CID 89320038
(2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide
CID 12001046
N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline
CID 59539908
triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
CID 87910388

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide?
The IUPAC name of N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide (CID 6438008) is N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide.
What is the SMILES notation for N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide?
The canonical SMILES for N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide is CCCC[n+]1ccc(/C=C/Nc2ccccc2)c2ccccc21.[I-].
What is the InChIKey of N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide?
The InChIKey is JCWFAEYHVJQCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2.HI/c1-2-3-16-23-17-14-18(20-11-7-8-12-21(20)23)13-15-22-19-9-5-4-6-10-19;/h4-15,17H,2-3,16H2,1H3;1H.
What are the key properties of N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide?
N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide has a molecular weight of 430.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide is sourced from PubChem (CID 6438008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).