N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline

C19H27N2S+ — CID 10275128

IUPACN,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline
SMILESCc1csc(/C=C/c2ccc(N(C)C)cc2)[n+]1CCC(C)C
InChIInChI=1S/C19H27N2S/c1-15(2)12-13-21-16(3)14-22-19(21)11-8-17-6-9-18(10-7-17)20(4)5/h6-11,14-15H,12-13H2,1-5H3/q+1
InChIKeyDEIWPXIPCOQMHO-UHFFFAOYSA-N
MW315.51 g/mol
LogP4.63
Rot. Bonds6

About N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline

N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline (PubChem CID 10275128) has the molecular formula C19H27N2S+ and a molecular weight of 315.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline
PubChem CID10275128
Molecular FormulaC19H27N2S+
Molecular Weight315.51 g/mol
Exact Mass315.19
IUPAC NameN,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline
SMILESCc1csc(/C=C/c2ccc(N(C)C)cc2)[n+]1CCC(C)C
InChIInChI=1S/C19H27N2S/c1-15(2)12-13-21-16(3)14-22-19(21)11-8-17-6-9-18(10-7-17)20(4)5/h6-11,14-15H,12-13H2,1-5H3/q+1
InChIKeyDEIWPXIPCOQMHO-UHFFFAOYSA-N
XLogP4.63
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 54.63
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 10116101
N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 10116911
4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 86217737
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline
CID 76662141
1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one
CID 169034827
4-[(E)-2-[4-(2,5-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 131738684
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
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
4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 99649280
4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide
CID 24879409
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline (CID 10275128) is N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline is Cc1csc(/C=C/c2ccc(N(C)C)cc2)[n+]1CCC(C)C.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline?
The InChIKey is DEIWPXIPCOQMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N2S/c1-15(2)12-13-21-16(3)14-22-19(21)11-8-17-6-9-18(10-7-17)20(4)5/h6-11,14-15H,12-13H2,1-5H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 315.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 10275128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).