N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide

C18H21IN2 — CID 45488916

IUPACN,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/C=C/c2cc[n+](C)cc2)cc1.[I-]
InChIInChI=1S/C18H21N2.HI/c1-19(2)18-10-8-16(9-11-18)6-4-5-7-17-12-14-20(3)15-13-17;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyPVQBRDFWVVKMED-UHFFFAOYSA-M
MW392.28 g/mol
LogP0.31
Rot. Bonds4

About N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide

N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide (PubChem CID 45488916) has the molecular formula C18H21IN2 and a molecular weight of 392.28 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
PubChem CID45488916
Molecular FormulaC18H21IN2
Molecular Weight392.28 g/mol
Exact Mass392.07
IUPAC NameN,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/C=C/c2cc[n+](C)cc2)cc1.[I-]
InChIInChI=1S/C18H21N2.HI/c1-19(2)18-10-8-16(9-11-18)6-4-5-7-17-12-14-20(3)15-13-17;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyPVQBRDFWVVKMED-UHFFFAOYSA-M
XLogP0.31
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 50.31
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-dimethylazanium
CID 134924887
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(1E,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 10821548
[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]azanium
CID 143521893
4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 101097546
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline
CID 25157945
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
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 139198470

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide?
The IUPAC name of N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide (CID 45488916) is N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide.
What is the SMILES notation for N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide?
The canonical SMILES for N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide is CN(C)c1ccc(/C=C/C=C/c2cc[n+](C)cc2)cc1.[I-].
What is the InChIKey of N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide?
The InChIKey is PVQBRDFWVVKMED-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2.HI/c1-19(2)18-10-8-16(9-11-18)6-4-5-7-17-12-14-20(3)15-13-17;/h4-15H,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide?
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide has a molecular weight of 392.28 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide is sourced from PubChem (CID 45488916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).