N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline

C17H21N2+ — CID 10736756

IUPACN,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCc1cc(N(C)C)ccc1/C=C/c1cccc[n+]1C
InChIInChI=1S/C17H21N2/c1-14-13-17(18(2)3)11-9-15(14)8-10-16-7-5-6-12-19(16)4/h5-13H,1-4H3/q+1
InChIKeyUONMAKFANKONAV-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.06
Rot. Bonds3

About N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline

N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline (PubChem CID 10736756) has the molecular formula C17H21N2+ and a molecular weight of 253.37 g/mol. Its IUPAC name is N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
PubChem CID10736756
Molecular FormulaC17H21N2+
Molecular Weight253.37 g/mol
Exact Mass253.17
IUPAC NameN,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCc1cc(N(C)C)ccc1/C=C/c1cccc[n+]1C
InChIInChI=1S/C17H21N2/c1-14-13-17(18(2)3)11-9-15(14)8-10-16-7-5-6-12-19(16)4/h5-13H,1-4H3/q+1
InChIKeyUONMAKFANKONAV-UHFFFAOYSA-N
XLogP3.06
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.06
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 102504283
N,N,2-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 10523796
3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 89337069
1-[4-[2-[4-(dimethylamino)-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 89146783
4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 24761569
1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium
CID 92959596
2-[(E)-2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1-methylpyridin-1-ium iodide
CID 171669051
3-methyl-4-[(E)-2-[2-[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(4-methylphenyl)aniline
CID 22899848
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate
CID 46934682
4-[(dimethylhydrazinylidene)methyl]-N,N,3-trimethylaniline
CID 59931546
2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium
CID 4003439
3-methyl-N,N-diphenyl-4-(2-phenylethenyl)aniline
CID 54520687

Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline (CID 10736756) is N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline is Cc1cc(N(C)C)ccc1/C=C/c1cccc[n+]1C.
What is the InChIKey of N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
The InChIKey is UONMAKFANKONAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2/c1-14-13-17(18(2)3)11-9-15(14)8-10-16-7-5-6-12-19(16)4/h5-13H,1-4H3/q+1.
What are the key properties of N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline has a molecular weight of 253.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 10736756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).