4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide

C28H33IN2S — CID 67571245

IUPAC4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide
SMILESCCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21.[I-]
InChIInChI=1S/C28H33N2S.HI/c1-4-5-6-7-12-21-30-26-15-10-11-16-27(26)31-28(30)20-18-22-17-19-25(29(2)3)24-14-9-8-13-23(22)24;/h8-11,13-20H,4-7,12,21H2,1-3H3;1H/q+1;/p-1
InChIKeyHVYHEWQVGQXAAL-UHFFFAOYSA-M
MW556.56 g/mol
LogP4.55
Rot. Bonds9

About 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide

4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide (PubChem CID 67571245) has the molecular formula C28H33IN2S and a molecular weight of 556.56 g/mol. Its IUPAC name is 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide.

Molecular Properties

Compound Name4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide
PubChem CID67571245
Molecular FormulaC28H33IN2S
Molecular Weight556.56 g/mol
Exact Mass556.14
IUPAC Name4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide
SMILESCCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21.[I-]
InChIInChI=1S/C28H33N2S.HI/c1-4-5-6-7-12-21-30-26-15-10-11-16-27(26)31-28(30)20-18-22-17-19-25(29(2)3)24-14-9-8-13-23(22)24;/h8-11,13-20H,4-7,12,21H2,1-3H3;1H/q+1;/p-1
InChIKeyHVYHEWQVGQXAAL-UHFFFAOYSA-M
XLogP4.55
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.56
LogP ≤ 54.55
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide?
The IUPAC name of 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide (CID 67571245) is 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide.
What is the SMILES notation for 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide?
The canonical SMILES for 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide is CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21.[I-].
What is the InChIKey of 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide?
The InChIKey is HVYHEWQVGQXAAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33N2S.HI/c1-4-5-6-7-12-21-30-26-15-10-11-16-27(26)31-28(30)20-18-22-17-19-25(29(2)3)24-14-9-8-13-23(22)24;/h8-11,13-20H,4-7,12,21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide?
4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide has a molecular weight of 556.56 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide is sourced from PubChem (CID 67571245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).