2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium

C23H25N2S+ — CID 59809417

IUPAC2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(C=Cc2cc3c4c(c2)CCCN4CCC3)sc2ccccc21
InChIInChI=1S/C23H25N2S/c1-2-25-20-9-3-4-10-21(20)26-22(25)12-11-17-15-18-7-5-13-24-14-6-8-19(16-17)23(18)24/h3-4,9-12,15-16H,2,5-8,13-14H2,1H3/q+1
InChIKeyQYGPDOSSIFPXMA-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.08
Rot. Bonds3

About 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium

2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium (PubChem CID 59809417) has the molecular formula C23H25N2S+ and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
PubChem CID59809417
Molecular FormulaC23H25N2S+
Molecular Weight361.53 g/mol
Exact Mass361.17
IUPAC Name2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(C=Cc2cc3c4c(c2)CCCN4CCC3)sc2ccccc21
InChIInChI=1S/C23H25N2S/c1-2-25-20-9-3-4-10-21(20)26-22(25)12-11-17-15-18-7-5-13-24-14-6-8-19(16-17)23(18)24/h3-4,9-12,15-16H,2,5-8,13-14H2,1H3/q+1
InChIKeyQYGPDOSSIFPXMA-UHFFFAOYSA-N
XLogP5.08
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.08
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium (CID 59809417) is 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium is CC[n+]1c(C=Cc2cc3c4c(c2)CCCN4CCC3)sc2ccccc21.
What is the InChIKey of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?
The InChIKey is QYGPDOSSIFPXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2S/c1-2-25-20-9-3-4-10-21(20)26-22(25)12-11-17-15-18-7-5-13-24-14-6-8-19(16-17)23(18)24/h3-4,9-12,15-16H,2,5-8,13-14H2,1H3/q+1.
What are the key properties of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium?
2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium has a molecular weight of 361.53 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 59809417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).