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

C54H50N4+2 — CID 175926944

IUPAC2-[(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
SMILESCN(C)c1ccc2c(ccc(/C=C/c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccc(/C=C/c5ccc6cc(N(C)C)ccc6[n+]5C)cc4)cc3)[n+]2C)c1
InChIInChI=1S/C54H50N4/c1-55(2)49-33-35-51-45(37-49)27-31-47(57(51)5)29-21-39-17-23-43(24-18-39)54(53(41-13-9-7-10-14-41)42-15-11-8-12-16-42)44-25-19-40(20-26-44)22-30-48-32-28-46-38-50(56(3)4)34-36-52(46)58(48)6/h7-38H,1-6H3/q+2/b29-21+,30-22+
InChIKeyZOAWUEROHJGBDK-VFIVCBTMSA-N
MW755.02 g/mol
LogP11.12
Rot. Bonds10

About 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

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 (PubChem CID 175926944) has the molecular formula C54H50N4+2 and a molecular weight of 755.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID175926944
Molecular FormulaC54H50N4+2
Molecular Weight755.02 g/mol
Exact Mass754.40
IUPAC Name2-[(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
SMILESCN(C)c1ccc2c(ccc(/C=C/c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccc(/C=C/c5ccc6cc(N(C)C)ccc6[n+]5C)cc4)cc3)[n+]2C)c1
InChIInChI=1S/C54H50N4/c1-55(2)49-33-35-51-45(37-49)27-31-47(57(51)5)29-21-39-17-23-43(24-18-39)54(53(41-13-9-7-10-14-41)42-15-11-8-12-16-42)44-25-19-40(20-26-44)22-30-48-32-28-46-38-50(56(3)4)34-36-52(46)58(48)6/h7-38H,1-6H3/q+2/b29-21+,30-22+
InChIKeyZOAWUEROHJGBDK-VFIVCBTMSA-N
XLogP11.12
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.02
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 4088723
4-[(E)-2-(1,7-dimethylpyrido[2,3-g]quinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 6295789
N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 75086790
4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline
CID 5064077
N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
CID 91456994
4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide
CID 18527614
4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]benzaldehyde
CID 102222128
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-6-yl)ethenyl]aniline
CID 122228564
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-3-yl)ethenyl]aniline
CID 122228565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc2c(ccc(/C=C/c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccc(/C=C/c5ccc6cc(N(C)C)ccc6[n+]5C)cc4)cc3)[n+]2C)c1.
What is the InChIKey of 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?
The InChIKey is ZOAWUEROHJGBDK-VFIVCBTMSA-N. The full InChI is InChI=1S/C54H50N4/c1-55(2)49-33-35-51-45(37-49)27-31-47(57(51)5)29-21-39-17-23-43(24-18-39)54(53(41-13-9-7-10-14-41)42-15-11-8-12-16-42)44-25-19-40(20-26-44)22-30-48-32-28-46-38-50(56(3)4)34-36-52(46)58(48)6/h7-38H,1-6H3/q+2/b29-21+,30-22+.
What are the key properties of 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?
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 has a molecular weight of 755.02 g/mol, XLogP of 11.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175926944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).