4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

C26H30IN3 — CID 10207753

IUPAC4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
SMILESCN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1.[I-]
InChIInChI=1S/C26H30N3.HI/c1-27(2)23-15-9-21(10-16-23)13-19-25-7-6-8-26(29(25)5)20-14-22-11-17-24(18-12-22)28(3)4;/h6-20H,1-5H3;1H/q+1;/p-1
InChIKeyAUUKXSZZJKJAGF-UHFFFAOYSA-M
MW511.45 g/mol
LogP1.99
Rot. Bonds6

About 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (PubChem CID 10207753) has the molecular formula C26H30IN3 and a molecular weight of 511.45 g/mol. Its IUPAC name is 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
PubChem CID10207753
Molecular FormulaC26H30IN3
Molecular Weight511.45 g/mol
Exact Mass511.15
IUPAC Name4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
SMILESCN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1.[I-]
InChIInChI=1S/C26H30N3.HI/c1-27(2)23-15-9-21(10-16-23)13-19-25-7-6-8-26(29(25)5)20-14-22-11-17-24(18-12-22)28(3)4;/h6-20H,1-5H3;1H/q+1;/p-1
InChIKeyAUUKXSZZJKJAGF-UHFFFAOYSA-M
XLogP1.99
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (CID 10207753) is 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1.[I-].
What is the InChIKey of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is AUUKXSZZJKJAGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30N3.HI/c1-27(2)23-15-9-21(10-16-23)13-19-25-7-6-8-26(29(25)5)20-14-22-11-17-24(18-12-22)28(3)4;/h6-20H,1-5H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 511.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 10207753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).