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

C28H33N2S+ — CID 57399430

IUPAC4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
SMILESCCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21
InChIInChI=1S/C28H33N2S/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/q+1
InChIKeyHWCWLWUBSQQPJJ-UHFFFAOYSA-N
MW429.65 g/mol
LogP7.55
Rot. Bonds9

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

4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine (PubChem CID 57399430) has the molecular formula C28H33N2S+ and a molecular weight of 429.65 g/mol. Its IUPAC name is 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine.

Molecular Properties

Compound Name4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
PubChem CID57399430
Molecular FormulaC28H33N2S+
Molecular Weight429.65 g/mol
Exact Mass429.24
IUPAC Name4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
SMILESCCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21
InChIInChI=1S/C28H33N2S/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/q+1
InChIKeyHWCWLWUBSQQPJJ-UHFFFAOYSA-N
XLogP7.55
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 57.55
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': '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?
The IUPAC name of 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine (CID 57399430) is 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine.
What is the SMILES notation for 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine?
The canonical SMILES for 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine is CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21.
What is the InChIKey of 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine?
The InChIKey is HWCWLWUBSQQPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2S/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/q+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?
4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine has a molecular weight of 429.65 g/mol, XLogP of 7.55, 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 is sourced from PubChem (CID 57399430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).