N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline

C23H29N2+ — CID 177390544

IUPACN,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
SMILESCCN(CC)c1ccc(/C=C/C=C/C=C/c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C23H29N2/c1-4-24-19-17-22(18-20-24)12-10-8-7-9-11-21-13-15-23(16-14-21)25(5-2)6-3/h7-20H,4-6H2,1-3H3/q+1
InChIKeyPWJANDIOBXBHMB-UHFFFAOYSA-N
MW333.50 g/mol
LogP5.12
Rot. Bonds8

About N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline

N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline (PubChem CID 177390544) has the molecular formula C23H29N2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
PubChem CID177390544
Molecular FormulaC23H29N2+
Molecular Weight333.50 g/mol
Exact Mass333.23
IUPAC NameN,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
SMILESCCN(CC)c1ccc(/C=C/C=C/C=C/c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C23H29N2/c1-4-24-19-17-22(18-20-24)12-10-8-7-9-11-21-13-15-23(16-14-21)25(5-2)6-3/h7-20H,4-6H2,1-3H3/q+1
InChIKeyPWJANDIOBXBHMB-UHFFFAOYSA-N
XLogP5.12
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 55.12
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium
CID 6508729
3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide
CID 172946442
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 75984107
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline?
The IUPAC name of N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline (CID 177390544) is N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline is CCN(CC)c1ccc(/C=C/C=C/C=C/c2cc[n+](CC)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline?
The InChIKey is PWJANDIOBXBHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2/c1-4-24-19-17-22(18-20-24)12-10-8-7-9-11-21-13-15-23(16-14-21)25(5-2)6-3/h7-20H,4-6H2,1-3H3/q+1.
What are the key properties of N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline?
N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline has a molecular weight of 333.50 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline is sourced from PubChem (CID 177390544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).