3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium

C26H29N2S+ — CID 57396220

IUPAC3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium
SMILESCCCCCCC[n+]1c(/C=C/c2ccc(-n3cccc3)cc2)sc2ccccc21
InChIInChI=1S/C26H29N2S/c1-2-3-4-5-8-21-28-24-11-6-7-12-25(24)29-26(28)18-15-22-13-16-23(17-14-22)27-19-9-10-20-27/h6-7,9-20H,2-5,8,21H2,1H3/q+1
InChIKeyVXGLTIYBWRDGPZ-UHFFFAOYSA-N
MW401.60 g/mol
LogP7.12
Rot. Bonds9

About 3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium

3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium (PubChem CID 57396220) has the molecular formula C26H29N2S+ and a molecular weight of 401.60 g/mol. Its IUPAC name is 3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium
PubChem CID57396220
Molecular FormulaC26H29N2S+
Molecular Weight401.60 g/mol
Exact Mass401.20
IUPAC Name3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium
SMILESCCCCCCC[n+]1c(/C=C/c2ccc(-n3cccc3)cc2)sc2ccccc21
InChIInChI=1S/C26H29N2S/c1-2-3-4-5-8-21-28-24-11-6-7-12-25(24)29-26(28)18-15-22-13-16-23(17-14-22)27-19-9-10-20-27/h6-7,9-20H,2-5,8,21H2,1H3/q+1
InChIKeyVXGLTIYBWRDGPZ-UHFFFAOYSA-N
XLogP7.12
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium (CID 57396220) is 3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium is CCCCCCC[n+]1c(/C=C/c2ccc(-n3cccc3)cc2)sc2ccccc21.
What is the InChIKey of 3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium?
The InChIKey is VXGLTIYBWRDGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2S/c1-2-3-4-5-8-21-28-24-11-6-7-12-25(24)29-26(28)18-15-22-13-16-23(17-14-22)27-19-9-10-20-27/h6-7,9-20H,2-5,8,21H2,1H3/q+1.
What are the key properties of 3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium?
3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium has a molecular weight of 401.60 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-2-[(E)-2-(4-pyrrol-1-ylphenyl)ethenyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 57396220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).