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

C22H21N2S+ — CID 5473461

IUPACN,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccc4ccccc4c3[n+]2C)cc1
InChIInChI=1S/C22H21N2S/c1-23(2)18-12-8-16(9-13-18)10-15-21-24(3)22-19-7-5-4-6-17(19)11-14-20(22)25-21/h4-15H,1-3H3/q+1
InChIKeyDTRUZOYPUFQFMH-UHFFFAOYSA-N
MW345.49 g/mol
LogP5.12
Rot. Bonds3

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

N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline (PubChem CID 5473461) has the molecular formula C22H21N2S+ and a molecular weight of 345.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline
PubChem CID5473461
Molecular FormulaC22H21N2S+
Molecular Weight345.49 g/mol
Exact Mass345.14
IUPAC NameN,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccc4ccccc4c3[n+]2C)cc1
InChIInChI=1S/C22H21N2S/c1-23(2)18-12-8-16(9-13-18)10-15-21-24(3)22-19-7-5-4-6-17(19)11-14-20(22)25-21/h4-15H,1-3H3/q+1
InChIKeyDTRUZOYPUFQFMH-UHFFFAOYSA-N
XLogP5.12
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.12
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-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline (CID 5473461) is N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline is CN(C)c1ccc(/C=C/c2sc3ccc4ccccc4c3[n+]2C)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline?
The InChIKey is DTRUZOYPUFQFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2S/c1-23(2)18-12-8-16(9-13-18)10-15-21-24(3)22-19-7-5-4-6-17(19)11-14-20(22)25-21/h4-15H,1-3H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline has a molecular weight of 345.49 g/mol, XLogP of 5.12, 3 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-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 5473461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).