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

C24H23IN2OS — CID 25136677

IUPACN,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/c2ccc(/C=C/c3sc4ccccc4[n+]3C)o2)cc1.[I-]
InChIInChI=1S/C24H23N2OS.HI/c1-25(2)19-11-8-18(9-12-19)10-13-20-14-15-21(27-20)16-17-24-26(3)22-6-4-5-7-23(22)28-24;/h4-17H,1-3H3;1H/q+1;/p-1
InChIKeyPUYBXZBYZKCGJZ-UHFFFAOYSA-M
MW514.43 g/mol
LogP2.73
Rot. Bonds5

About 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

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 (PubChem CID 25136677) has the molecular formula C24H23IN2OS and a molecular weight of 514.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
PubChem CID25136677
Molecular FormulaC24H23IN2OS
Molecular Weight514.43 g/mol
Exact Mass514.06
IUPAC NameN,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
SMILESCN(C)c1ccc(/C=C/c2ccc(/C=C/c3sc4ccccc4[n+]3C)o2)cc1.[I-]
InChIInChI=1S/C24H23N2OS.HI/c1-25(2)19-11-8-18(9-12-19)10-13-20-14-15-21(27-20)16-17-24-26(3)22-6-4-5-7-23(22)28-24;/h4-17H,1-3H3;1H/q+1;/p-1
InChIKeyPUYBXZBYZKCGJZ-UHFFFAOYSA-M
XLogP2.73
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
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-[(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
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
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
2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
CID 177467082
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 175653376

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc(/C=C/c2ccc(/C=C/c3sc4ccccc4[n+]3C)o2)cc1.[I-].
What is the InChIKey of 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?
The InChIKey is PUYBXZBYZKCGJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N2OS.HI/c1-25(2)19-11-8-18(9-12-19)10-13-20-14-15-21(27-20)16-17-24-26(3)22-6-4-5-7-23(22)28-24;/h4-17H,1-3H3;1H/q+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 514.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25136677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).