1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine

C33H36N5+3 — CID 6067349

IUPAC1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine
SMILESCC[n+]1ccc(Nc2ccc(/C=C/c3ccc4cc(Nc5cc[n+](CC)cc5)ccc4[n+]3CC)cc2)cc1
InChIInChI=1S/C33H34N5/c1-4-36-21-17-29(18-22-36)34-28-11-7-26(8-12-28)9-14-32-15-10-27-25-31(13-16-33(27)38(32)6-3)35-30-19-23-37(5-2)24-20-30/h7-25H,4-6H2,1-3H3/q+1/p+2
InChIKeyFPOPALOHFHHEDD-UHFFFAOYSA-P
MW502.69 g/mol
LogP6.42
Rot. Bonds9

About 1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine

1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine (PubChem CID 6067349) has the molecular formula C33H36N5+3 and a molecular weight of 502.69 g/mol. Its IUPAC name is 1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine.

Molecular Properties

Compound Name1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine
PubChem CID6067349
Molecular FormulaC33H36N5+3
Molecular Weight502.69 g/mol
Exact Mass502.30
IUPAC Name1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine
SMILESCC[n+]1ccc(Nc2ccc(/C=C/c3ccc4cc(Nc5cc[n+](CC)cc5)ccc4[n+]3CC)cc2)cc1
InChIInChI=1S/C33H34N5/c1-4-36-21-17-29(18-22-36)34-28-11-7-26(8-12-28)9-14-32-15-10-27-25-31(13-16-33(27)38(32)6-3)35-30-19-23-37(5-2)24-20-30/h7-25H,4-6H2,1-3H3/q+1/p+2
InChIKeyFPOPALOHFHHEDD-UHFFFAOYSA-P
XLogP6.42
TPSA35.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 56.42
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
CID 54378783
(E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide
CID 73456791
1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
CID 126960352
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
CID 59595288
[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid
CID 102497187
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
1-ethyl-4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium
CID 6147233
1-ethyl-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 86160184
1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium
CID 6139447
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
CID 86160176
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine?
The IUPAC name of 1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine (CID 6067349) is 1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine.
What is the SMILES notation for 1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine?
The canonical SMILES for 1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine is CC[n+]1ccc(Nc2ccc(/C=C/c3ccc4cc(Nc5cc[n+](CC)cc5)ccc4[n+]3CC)cc2)cc1.
What is the InChIKey of 1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine?
The InChIKey is FPOPALOHFHHEDD-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H34N5/c1-4-36-21-17-29(18-22-36)34-28-11-7-26(8-12-28)9-14-32-15-10-27-25-31(13-16-33(27)38(32)6-3)35-30-19-23-37(5-2)24-20-30/h7-25H,4-6H2,1-3H3/q+1/p+2.
What are the key properties of 1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine?
1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine has a molecular weight of 502.69 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine is sourced from PubChem (CID 6067349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).