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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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).