N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide

C22H21IN2S — CID 19596974

IUPACN,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/c2sc3cc4ccccc4cc3[n+]2C)cc1.[I-]
InChIInChI=1S/C22H21N2S.HI/c1-23(2)19-11-8-16(9-12-19)10-13-22-24(3)20-14-17-6-4-5-7-18(17)15-21(20)25-22;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyDLHMDDOYZUVOHU-UHFFFAOYSA-M
MW472.40 g/mol
LogP2.12
Rot. Bonds3

About N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide

N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide (PubChem CID 19596974) has the molecular formula C22H21IN2S and a molecular weight of 472.40 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
PubChem CID19596974
Molecular FormulaC22H21IN2S
Molecular Weight472.40 g/mol
Exact Mass472.05
IUPAC NameN,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/c2sc3cc4ccccc4cc3[n+]2C)cc1.[I-]
InChIInChI=1S/C22H21N2S.HI/c1-23(2)19-11-8-16(9-12-19)10-13-22-24(3)20-14-17-6-4-5-7-18(17)15-21(20)25-22;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyDLHMDDOYZUVOHU-UHFFFAOYSA-M
XLogP2.12
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 52.12
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
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
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-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
CID 16682266
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
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-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57395970
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
[2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium
CID 123959958
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide (CID 19596974) is N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide is CN(C)c1ccc(/C=C/c2sc3cc4ccccc4cc3[n+]2C)cc1.[I-].
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide?
The InChIKey is DLHMDDOYZUVOHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N2S.HI/c1-23(2)19-11-8-16(9-12-19)10-13-22-24(3)20-14-17-6-4-5-7-18(17)15-21(20)25-22;/h4-15H,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide?
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide has a molecular weight of 472.40 g/mol, XLogP of 2.12, 3 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-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide is sourced from PubChem (CID 19596974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).