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

C22H21IN2S — CID 6433478

IUPACN,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/c2sc3ccc4ccccc4c3[n+]2C)cc1.[I-]
InChIInChI=1S/C22H21N2S.HI/c1-23(2)18-12-8-16(9-13-18)10-15-21-24(3)22-19-7-5-4-6-17(19)11-14-20(22)25-21;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyIKAPOHKDZVIPFQ-UHFFFAOYSA-M
MW472.40 g/mol
LogP2.12
Rot. Bonds3

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

N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide (PubChem CID 6433478) has the molecular formula C22H21IN2S and a molecular weight of 472.40 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide
PubChem CID6433478
Molecular FormulaC22H21IN2S
Molecular Weight472.40 g/mol
Exact Mass472.05
IUPAC NameN,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/c2sc3ccc4ccccc4c3[n+]2C)cc1.[I-]
InChIInChI=1S/C22H21N2S.HI/c1-23(2)18-12-8-16(9-13-18)10-15-21-24(3)22-19-7-5-4-6-17(19)11-14-20(22)25-21;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyIKAPOHKDZVIPFQ-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

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
Stains-all
CID 6364602
2,5,6-Trimethylbenzothiazole
CID 79765
AC 93253
CID 16078948
Styryl 7
CID 1549069
2-(4-(Dimethylamino)phenyl)-3,6-dimethyl-1,3-benzothiazol-3-ium
CID 16954
2-(4'-Dimethylaminophenyl)-6-[125I]iodobenzothiazole
CID 10339601
4-(6-Iodobenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 10547782
4-(1,3-Benzothiazol-2-yl)-3-methylaniline
CID 44342070

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide (CID 6433478) is N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide is CN(C)c1ccc(/C=C/c2sc3ccc4ccccc4c3[n+]2C)cc1.[I-].
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide?
The InChIKey is IKAPOHKDZVIPFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N2S.HI/c1-23(2)18-12-8-16(9-13-18)10-15-21-24(3)22-19-7-5-4-6-17(19)11-14-20(22)25-21;/h4-15H,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide?
N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-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-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline iodide is sourced from PubChem (CID 6433478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).