N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline

C24H29N2+ — CID 76662141

IUPACN,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline
SMILESCC(C)CC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)c2ccccc21
InChIInChI=1S/C24H29N2/c1-19(2)15-17-26-18-16-21(23-7-5-6-8-24(23)26)12-9-20-10-13-22(14-11-20)25(3)4/h5-14,16,18-19H,15,17H2,1-4H3/q+1
InChIKeyYROPLQXDUXVCPO-UHFFFAOYSA-N
MW345.51 g/mol
LogP5.41
Rot. Bonds6

About N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline

N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline (PubChem CID 76662141) has the molecular formula C24H29N2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline
PubChem CID76662141
Molecular FormulaC24H29N2+
Molecular Weight345.51 g/mol
Exact Mass345.23
IUPAC NameN,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline
SMILESCC(C)CC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)c2ccccc21
InChIInChI=1S/C24H29N2/c1-19(2)15-17-26-18-16-21(23-7-5-6-8-24(23)26)12-9-20-10-13-22(14-11-20)25(3)4/h5-14,16,18-19H,15,17H2,1-4H3/q+1
InChIKeyYROPLQXDUXVCPO-UHFFFAOYSA-N
XLogP5.41
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 55.41
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid
CID 158045334
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139067432
4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 59050826
N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline
CID 59539908
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
N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 3378359
N,N-dimethyl-4-(4-quinolin-1-ium-1-ylbut-1-enyl)aniline iodide
CID 67531085
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline
CID 10275128
3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine
CID 102532102

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline (CID 76662141) is N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline is CC(C)CC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)c2ccccc21.
What is the InChIKey of N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline?
The InChIKey is YROPLQXDUXVCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2/c1-19(2)15-17-26-18-16-21(23-7-5-6-8-24(23)26)12-9-20-10-13-22(14-11-20)25(3)4/h5-14,16,18-19H,15,17H2,1-4H3/q+1.
What are the key properties of N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline?
N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline has a molecular weight of 345.51 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline is sourced from PubChem (CID 76662141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).