N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide

C30H27BrN2S — CID 67570967

About N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide

N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide (PubChem CID 67570967) has the molecular formula C30H27BrN2S and a molecular weight of 527.53 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide
• PubChem CID: 67570967
• Molecular Formula: C30H27BrN2S
• Molecular Weight: 527.53 g/mol
• Exact Mass: 526.11
• IUPAC Name: N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide
• SMILES: CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2-c2ccccc2)cc1.[Br-]
• InChI: InChI=1S/C30H27N2S.BrH/c1-31(2)26-19-16-23(17-20-26)18-21-30-32(28-14-8-9-15-29(28)33-30)22-25-12-6-7-13-27(25)24-10-4-3-5-11-24;/h3-21H,22H2,1-2H3;1H/q+1;/p-1
• InChIKey: NNVXVSOUZNDEFT-UHFFFAOYSA-M
• XLogP: 4.14
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide?

The IUPAC name of N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide (CID 67570967) is N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide.

What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide?

The canonical SMILES for N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2-c2ccccc2)cc1.[Br-].

What is the InChIKey of N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide?

The InChIKey is NNVXVSOUZNDEFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27N2S.BrH/c1-31(2)26-19-16-23(17-20-26)18-21-30-32(28-14-8-9-15-29(28)33-30)22-25-12-6-7-13-27(25)24-10-4-3-5-11-24;/h3-21H,22H2,1-2H3;1H/q+1;/p-1.

What are the key properties of N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide?

N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide has a molecular weight of 527.53 g/mol, XLogP of 4.14, 6 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-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide is sourced from PubChem (CID 67570967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).