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

C46H48N4S4+2 — CID 76577045

IUPAC2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium
SMILESC(=Cc1sc2ccccc2[n+]1CCSSCC[n+]1c(C=Cc2cc3c4c(c2)CCCN4CCC3)sc2ccccc21)c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C46H48N4S4/c1-3-15-41-39(13-1)49(43(53-41)19-17-33-29-35-9-5-21-47-22-6-10-36(30-33)45(35)47)25-27-51-52-28-26-50-40-14-2-4-16-42(40)54-44(50)20-18-34-31-37-11-7-23-48-24-8-12-38(32-34)46(37)48/h1-4,13-20,29-32H,5-12,21-28H2/q+2
InChIKeyVHUVFMLEGQJMOA-UHFFFAOYSA-N
MW785.19 g/mol
LogP10.51
Rot. Bonds11

About 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]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-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium (PubChem CID 76577045) has the molecular formula C46H48N4S4+2 and a molecular weight of 785.19 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-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]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-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium
PubChem CID76577045
Molecular FormulaC46H48N4S4+2
Molecular Weight785.19 g/mol
Exact Mass784.28
IUPAC Name2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium
SMILESC(=Cc1sc2ccccc2[n+]1CCSSCC[n+]1c(C=Cc2cc3c4c(c2)CCCN4CCC3)sc2ccccc21)c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C46H48N4S4/c1-3-15-41-39(13-1)49(43(53-41)19-17-33-29-35-9-5-21-47-22-6-10-36(30-33)45(35)47)25-27-51-52-28-26-50-40-14-2-4-16-42(40)54-44(50)20-18-34-31-37-11-7-23-48-24-8-12-38(32-34)46(37)48/h1-4,13-20,29-32H,5-12,21-28H2/q+2
InChIKeyVHUVFMLEGQJMOA-UHFFFAOYSA-N
XLogP10.51
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.19
LogP ≤ 510.51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Related Compounds

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2-[1-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole
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CID 118731733
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 172469230
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
CID 122215852
2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
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3-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]carbazol-9-yl]-N,N-dimethylpropan-1-amine
CID 172442835
N,N-dimethyl-3-[3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]carbazol-9-yl]propan-1-amine iodide
CID 172443593
2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
CID 172451679
2-(9-Ethylcarbazol-3-yl)-1,3-benzothiazole
CID 10758683
Benzothiazolium, 2-(4-(dimethylamino)phenyl)-3-methyl-, tetracosa-mu-oxododecaoxo(mu12-(phosphato(3-)-O:O:O:O':O':O':O'':O'':O'':O''':O''':O'''))dodecamolybdate(3-) (3:1)
CID 110059

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-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]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-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium (CID 76577045) is 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]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-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]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-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium is C(=Cc1sc2ccccc2[n+]1CCSSCC[n+]1c(C=Cc2cc3c4c(c2)CCCN4CCC3)sc2ccccc21)c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium?
The InChIKey is VHUVFMLEGQJMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4S4/c1-3-15-41-39(13-1)49(43(53-41)19-17-33-29-35-9-5-21-47-22-6-10-36(30-33)45(35)47)25-27-51-52-28-26-50-40-14-2-4-16-42(40)54-44(50)20-18-34-31-37-11-7-23-48-24-8-12-38(32-34)46(37)48/h1-4,13-20,29-32H,5-12,21-28H2/q+2.
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-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]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-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium has a molecular weight of 785.19 g/mol, XLogP of 10.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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-[2-[2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 76577045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).