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

C21H23IN2S — CID 11123424

IUPACN,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
SMILESCC(/C=C/c1sc2ccccc2[n+]1C)=C\c1ccc(N(C)C)cc1.[I-]
InChIInChI=1S/C21H23N2S.HI/c1-16(15-17-10-12-18(13-11-17)22(2)3)9-14-21-23(4)19-7-5-6-8-20(19)24-21;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyNZOLGGPQTAIUKB-UHFFFAOYSA-M
MW462.40 g/mol
LogP1.91
Rot. Bonds4

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

N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide (PubChem CID 11123424) has the molecular formula C21H23IN2S and a molecular weight of 462.40 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
PubChem CID11123424
Molecular FormulaC21H23IN2S
Molecular Weight462.40 g/mol
Exact Mass462.06
IUPAC NameN,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
SMILESCC(/C=C/c1sc2ccccc2[n+]1C)=C\c1ccc(N(C)C)cc1.[I-]
InChIInChI=1S/C21H23N2S.HI/c1-16(15-17-10-12-18(13-11-17)22(2)3)9-14-21-23(4)19-7-5-6-8-20(19)24-21;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyNZOLGGPQTAIUKB-UHFFFAOYSA-M
XLogP1.91
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 51.91
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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-[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-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
CID 16682266
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
4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 21180041
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide?
The IUPAC name of 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) is N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide.
What is the SMILES notation for N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide?
The canonical SMILES for N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide is CC(/C=C/c1sc2ccccc2[n+]1C)=C\c1ccc(N(C)C)cc1.[I-].
What is the InChIKey of N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide?
The InChIKey is NZOLGGPQTAIUKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2S.HI/c1-16(15-17-10-12-18(13-11-17)22(2)3)9-14-21-23(4)19-7-5-6-8-20(19)24-21;/h5-15H,1-4H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide?
N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide has a molecular weight of 462.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide is sourced from PubChem (CID 11123424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).