2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol

C40H44N4O2S4+2 — CID 87598806

IUPAC2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
SMILESCN(CCSSCCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCO)cc1)c1ccc(/C=C/c2sc3ccccc3[n+]2CCO)cc1
InChIInChI=1S/C40H44N4O2S4/c1-41(33-17-11-31(12-18-33)15-21-39-43(23-27-45)35-7-3-5-9-37(35)49-39)25-29-47-48-30-26-42(2)34-19-13-32(14-20-34)16-22-40-44(24-28-46)36-8-4-6-10-38(36)50-40/h3-22,45-46H,23-30H2,1-2H3/q+2
InChIKeyDTLKNKOPFMFBCK-UHFFFAOYSA-N
MW741.09 g/mol
LogP7.97
Rot. Bonds17

About 2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol

2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol (PubChem CID 87598806) has the molecular formula C40H44N4O2S4+2 and a molecular weight of 741.09 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
PubChem CID87598806
Molecular FormulaC40H44N4O2S4+2
Molecular Weight741.09 g/mol
Exact Mass740.23
IUPAC Name2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
SMILESCN(CCSSCCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCO)cc1)c1ccc(/C=C/c2sc3ccccc3[n+]2CCO)cc1
InChIInChI=1S/C40H44N4O2S4/c1-41(33-17-11-31(12-18-33)15-21-39-43(23-27-45)35-7-3-5-9-37(35)49-39)25-29-47-48-30-26-42(2)34-19-13-32(14-20-34)16-22-40-44(24-28-46)36-8-4-6-10-38(36)50-40/h3-22,45-46H,23-30H2,1-2H3/q+2
InChIKeyDTLKNKOPFMFBCK-UHFFFAOYSA-N
XLogP7.97
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.09
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol?
The IUPAC name of 2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol (CID 87598806) is 2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol?
The canonical SMILES for 2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol is CN(CCSSCCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCO)cc1)c1ccc(/C=C/c2sc3ccccc3[n+]2CCO)cc1.
What is the InChIKey of 2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol?
The InChIKey is DTLKNKOPFMFBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O2S4/c1-41(33-17-11-31(12-18-33)15-21-39-43(23-27-45)35-7-3-5-9-37(35)49-39)25-29-47-48-30-26-42(2)34-19-13-32(14-20-34)16-22-40-44(24-28-46)36-8-4-6-10-38(36)50-40/h3-22,45-46H,23-30H2,1-2H3/q+2.
What are the key properties of 2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol?
2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol has a molecular weight of 741.09 g/mol, XLogP of 7.97, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 87598806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).