4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

C25H33N2OS+ — CID 57396836

IUPAC4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C25H33N2OS/c1-5-6-7-8-9-18-27-23-16-15-22(28-4)19-24(23)29-25(27)17-12-20-10-13-21(14-11-20)26(2)3/h10-17,19H,5-9,18H2,1-4H3/q+1
InChIKeyNYOBROGIUZRYDL-UHFFFAOYSA-N
MW409.62 g/mol
LogP6.40
Rot. Bonds10

About 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 57396836) has the molecular formula C25H33N2OS+ and a molecular weight of 409.62 g/mol. Its IUPAC name is 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID57396836
Molecular FormulaC25H33N2OS+
Molecular Weight409.62 g/mol
Exact Mass409.23
IUPAC Name4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C25H33N2OS/c1-5-6-7-8-9-18-27-23-16-15-22(28-4)19-24(23)29-25(27)17-12-20-10-13-21(14-11-20)26(2)3/h10-17,19H,5-9,18H2,1-4H3/q+1
InChIKeyNYOBROGIUZRYDL-UHFFFAOYSA-N
XLogP6.40
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 56.40
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 57396836) is 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2cc(OC)ccc21.
What is the InChIKey of 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is NYOBROGIUZRYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2OS/c1-5-6-7-8-9-18-27-23-16-15-22(28-4)19-24(23)29-25(27)17-12-20-10-13-21(14-11-20)26(2)3/h10-17,19H,5-9,18H2,1-4H3/q+1.
What are the key properties of 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 409.62 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 57396836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).