N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate

C20H21ClN2O4S — CID 16682266

IUPACN,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
SMILESCN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H21N2S.ClHO4/c1-21(2)17-14-12-16(13-15-17)8-4-7-11-20-22(3)18-9-5-6-10-19(18)23-20;2-1(3,4)5/h4-15H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFMNVERLGHOIHBQ-UHFFFAOYSA-M
MW420.92 g/mol
LogP-0.24
Rot. Bonds4

About N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate

N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate (PubChem CID 16682266) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
PubChem CID16682266
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC NameN,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
SMILESCN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H21N2S.ClHO4/c1-21(2)17-14-12-16(13-15-17)8-4-7-11-20-22(3)18-9-5-6-10-19(18)23-20;2-1(3,4)5/h4-15H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFMNVERLGHOIHBQ-UHFFFAOYSA-M
XLogP-0.24
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677
4-[2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline perchlorate
CID 57347069
N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
CID 11123424
N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106
N,N-dimethyl-4-[(1E,3E)-3-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
CID 11070597
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
CID 177467082
4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate
CID 178184021

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate?
The IUPAC name of N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate (CID 16682266) is N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate.
What is the SMILES notation for N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate?
The canonical SMILES for N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate is CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2C)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate?
The InChIKey is FMNVERLGHOIHBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2S.ClHO4/c1-21(2)17-14-12-16(13-15-17)8-4-7-11-20-22(3)18-9-5-6-10-19(18)23-20;2-1(3,4)5/h4-15H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate?
N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate has a molecular weight of 420.92 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate is sourced from PubChem (CID 16682266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).