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

C30H27N2S+ — CID 57395066

IUPACN,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C30H27N2S/c1-31(2)27-19-14-23(15-20-27)16-21-30-32(28-10-6-7-11-29(28)33-30)22-24-12-17-26(18-13-24)25-8-4-3-5-9-25/h3-21H,22H2,1-2H3/q+1
InChIKeyONJVOMSTNJIAOG-UHFFFAOYSA-N
MW447.63 g/mol
LogP7.14
Rot. Bonds6

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

N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (PubChem CID 57395066) has the molecular formula C30H27N2S+ and a molecular weight of 447.63 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
PubChem CID57395066
Molecular FormulaC30H27N2S+
Molecular Weight447.63 g/mol
Exact Mass447.19
IUPAC NameN,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C30H27N2S/c1-31(2)27-19-14-23(15-20-27)16-21-30-32(28-10-6-7-11-29(28)33-30)22-24-12-17-26(18-13-24)25-8-4-3-5-9-25/h3-21H,22H2,1-2H3/q+1
InChIKeyONJVOMSTNJIAOG-UHFFFAOYSA-N
XLogP7.14
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 57.14
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-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (CID 57395066) is N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The InChIKey is ONJVOMSTNJIAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N2S/c1-31(2)27-19-14-23(15-20-27)16-21-30-32(28-10-6-7-11-29(28)33-30)22-24-12-17-26(18-13-24)25-8-4-3-5-9-25/h3-21H,22H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 447.63 g/mol, XLogP of 7.14, 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-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 57395066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).