N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline

C26H25N2S+ — CID 19596932

IUPACN,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H25N2S/c1-27(2)23-17-14-22(15-18-23)16-19-26-28(24-12-6-7-13-25(24)29-26)20-8-11-21-9-4-3-5-10-21/h3-19H,20H2,1-2H3/q+1/b11-8+
InChIKeyZNRIRPKGFQLRCO-DHZHZOJOSA-N
MW397.57 g/mol
LogP6.14
Rot. Bonds6

About N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline

N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (PubChem CID 19596932) has the molecular formula C26H25N2S+ and a molecular weight of 397.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
PubChem CID19596932
Molecular FormulaC26H25N2S+
Molecular Weight397.57 g/mol
Exact Mass397.17
IUPAC NameN,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H25N2S/c1-27(2)23-17-14-22(15-18-23)16-19-26-28(24-12-6-7-13-25(24)29-26)20-8-11-21-9-4-3-5-10-21/h3-19H,20H2,1-2H3/q+1/b11-8+
InChIKeyZNRIRPKGFQLRCO-DHZHZOJOSA-N
XLogP6.14
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 56.14
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (CID 19596932) is N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C/C=C/c2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The InChIKey is ZNRIRPKGFQLRCO-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H25N2S/c1-27(2)23-17-14-22(15-18-23)16-19-26-28(24-12-6-7-13-25(24)29-26)20-8-11-21-9-4-3-5-10-21/h3-19H,20H2,1-2H3/q+1/b11-8+.
What are the key properties of N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 397.57 g/mol, XLogP of 6.14, 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-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 19596932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).