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

C30H27N2OS+ — CID 57398016

IUPACN,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C30H27N2OS/c1-31(2)25-18-15-23(16-19-25)17-20-30-32(28-13-6-7-14-29(28)34-30)22-24-9-8-12-27(21-24)33-26-10-4-3-5-11-26/h3-21H,22H2,1-2H3/q+1
InChIKeyJFHJGQHVZDRVHL-UHFFFAOYSA-N
MW463.63 g/mol
LogP7.27
Rot. Bonds7

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

N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (PubChem CID 57398016) has the molecular formula C30H27N2OS+ and a molecular weight of 463.63 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
PubChem CID57398016
Molecular FormulaC30H27N2OS+
Molecular Weight463.63 g/mol
Exact Mass463.18
IUPAC NameN,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C30H27N2OS/c1-31(2)25-18-15-23(16-19-25)17-20-30-32(28-13-6-7-14-29(28)34-30)22-24-9-8-12-27(21-24)33-26-10-4-3-5-11-26/h3-21H,22H2,1-2H3/q+1
InChIKeyJFHJGQHVZDRVHL-UHFFFAOYSA-N
XLogP7.27
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 57.27
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': '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-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (CID 57398016) is N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The InChIKey is JFHJGQHVZDRVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N2OS/c1-31(2)25-18-15-23(16-19-25)17-20-30-32(28-13-6-7-14-29(28)34-30)22-24-9-8-12-27(21-24)33-26-10-4-3-5-11-26/h3-21H,22H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 463.63 g/mol, XLogP of 7.27, 7 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-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 57398016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).