4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline

C29H31N2O2+ — CID 5064077

IUPAC4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline
SMILESCCOc1ccc(N(C)c2ccc(C=Cc3ccc4cc(OCC)ccc4[n+]3C)cc2)cc1
InChIInChI=1S/C29H31N2O2/c1-5-32-27-17-15-25(16-18-27)30(3)24-11-7-22(8-12-24)9-13-26-14-10-23-21-28(33-6-2)19-20-29(23)31(26)4/h7-21H,5-6H2,1-4H3/q+1
InChIKeyBYTCBNAYRMSBKK-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.40
Rot. Bonds8

About 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline

4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline (PubChem CID 5064077) has the molecular formula C29H31N2O2+ and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline.

Molecular Properties

Compound Name4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline
PubChem CID5064077
Molecular FormulaC29H31N2O2+
Molecular Weight439.58 g/mol
Exact Mass439.24
IUPAC Name4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline
SMILESCCOc1ccc(N(C)c2ccc(C=Cc3ccc4cc(OCC)ccc4[n+]3C)cc2)cc1
InChIInChI=1S/C29H31N2O2/c1-5-32-27-17-15-25(16-18-27)30(3)24-11-7-22(8-12-24)9-13-26-14-10-23-21-28(33-6-2)19-20-29(23)31(26)4/h7-21H,5-6H2,1-4H3/q+1
InChIKeyBYTCBNAYRMSBKK-UHFFFAOYSA-N
XLogP6.40
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 4088723
6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
CID 4155025
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 67837040
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-bis[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]aniline
CID 122211085
2-[(E)-2-[4-[1-[4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]phenyl]-2,2-diphenylethenyl]phenyl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
CID 175926944
4-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]naphthalen-1-ol iodide
CID 54612282
4-(4-ethoxy-N-methylanilino)benzaldehyde
CID 12657169
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-diphenylaniline
CID 70499270
2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
CID 70577732
N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
CID 91456994
4-[(E)-2-(1,7-dimethylpyrido[2,3-g]quinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 6295789

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline?
The IUPAC name of 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline (CID 5064077) is 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline.
What is the SMILES notation for 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline?
The canonical SMILES for 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline is CCOc1ccc(N(C)c2ccc(C=Cc3ccc4cc(OCC)ccc4[n+]3C)cc2)cc1.
What is the InChIKey of 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline?
The InChIKey is BYTCBNAYRMSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2O2/c1-5-32-27-17-15-25(16-18-27)30(3)24-11-7-22(8-12-24)9-13-26-14-10-23-21-28(33-6-2)19-20-29(23)31(26)4/h7-21H,5-6H2,1-4H3/q+1.
What are the key properties of 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline?
4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline has a molecular weight of 439.58 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline is sourced from PubChem (CID 5064077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).