N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline

C20H21N2+ — CID 122228564

IUPACN,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2ccc3c(ccc[n+]3C)c2)cc1
InChIInChI=1S/C20H21N2/c1-21(2)19-11-8-16(9-12-19)6-7-17-10-13-20-18(15-17)5-4-14-22(20)3/h4-15H,1-3H3/q+1/b7-6+
InChIKeyBSNYWZAQZDTEFA-VOTSOKGWSA-N
MW289.40 g/mol
LogP3.90
Rot. Bonds3

About N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline

N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline (PubChem CID 122228564) has the molecular formula C20H21N2+ and a molecular weight of 289.40 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline
PubChem CID122228564
Molecular FormulaC20H21N2+
Molecular Weight289.40 g/mol
Exact Mass289.17
IUPAC NameN,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2ccc3c(ccc[n+]3C)c2)cc1
InChIInChI=1S/C20H21N2/c1-21(2)19-11-8-16(9-12-19)6-7-17-10-13-20-18(15-17)5-4-14-22(20)3/h4-15H,1-3H3/q+1/b7-6+
InChIKeyBSNYWZAQZDTEFA-VOTSOKGWSA-N
XLogP3.90
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.90
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': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-3-yl)ethenyl]aniline
CID 122228565
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 5111246
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-N-[4-[2-[6-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-1-N,1-N-dimethyl-4-N-phenylbenzene-1,4-diamine
CID 59923921
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
N,N-dimethyl-4-[(E)-2-(3-methylphenyl)ethenyl]aniline
CID 6538430
N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 102504283
bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate
CID 175956605
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline (CID 122228564) is N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline is CN(C)c1ccc(/C=C/c2ccc3c(ccc[n+]3C)c2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline?
The InChIKey is BSNYWZAQZDTEFA-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H21N2/c1-21(2)19-11-8-16(9-12-19)6-7-17-10-13-20-18(15-17)5-4-14-22(20)3/h4-15H,1-3H3/q+1/b7-6+.
What are the key properties of N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline has a molecular weight of 289.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline is sourced from PubChem (CID 122228564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).