4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

C17H21IN2 — CID 24761597

IUPAC4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCc1ccc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c1.[I-]
InChIInChI=1S/C17H21N2.HI/c1-14-5-9-17(19(4)13-14)12-8-15-6-10-16(11-7-15)18(2)3;/h5-13H,1-4H3;1H/q+1;/p-1
InChIKeyDFRBIKWTAAEZHP-UHFFFAOYSA-M
MW380.27 g/mol
LogP0.06
Rot. Bonds3

About 4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (PubChem CID 24761597) has the molecular formula C17H21IN2 and a molecular weight of 380.27 g/mol. Its IUPAC name is 4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
PubChem CID24761597
Molecular FormulaC17H21IN2
Molecular Weight380.27 g/mol
Exact Mass380.07
IUPAC Name4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCc1ccc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c1.[I-]
InChIInChI=1S/C17H21N2.HI/c1-14-5-9-17(19(4)13-14)12-8-15-6-10-16(11-7-15)18(2)3;/h5-13H,1-4H3;1H/q+1;/p-1
InChIKeyDFRBIKWTAAEZHP-UHFFFAOYSA-M
XLogP0.06
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 50.06
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 24747991
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 5111246
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139054024
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 154594200
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 75086790
4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 6307268
4-[(E)-2-(4,8-dimethyl-4,7-phenanthrolin-4-ium-3-yl)ethenyl]-N,N-dimethylaniline iodide
CID 18527614
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (CID 24761597) is 4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is Cc1ccc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c1.[I-].
What is the InChIKey of 4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is DFRBIKWTAAEZHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N2.HI/c1-14-5-9-17(19(4)13-14)12-8-15-6-10-16(11-7-15)18(2)3;/h5-13H,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 380.27 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 24761597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).