4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate

C21H23ClN2O4S — CID 5281952

IUPAC4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
SMILESCC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFWTLKTVVDHEQMM-UHFFFAOYSA-M
MW434.95 g/mol
LogP0.25
Rot. Bonds5

About 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate

4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate (PubChem CID 5281952) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate.

Molecular Properties

Compound Name4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
PubChem CID5281952
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
SMILESCC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFWTLKTVVDHEQMM-UHFFFAOYSA-M
XLogP0.25
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?
The IUPAC name of 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate (CID 5281952) is 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate.
What is the SMILES notation for 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?
The canonical SMILES for 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate is CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?
The InChIKey is FWTLKTVVDHEQMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?
4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate has a molecular weight of 434.95 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate is sourced from PubChem (CID 5281952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).