3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium

C46H60N6S2+4 — CID 122581188

IUPAC3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCC[N+](C)(C)CC[N+](C)(C)CCC[n+]2c(/C=C/c3ccc(N(C)C)cc3)sc3ccccc32)cc1
InChIInChI=1S/C46H60N6S2/c1-47(2)39-25-19-37(20-26-39)23-29-45-49(41-15-9-11-17-43(41)53-45)31-13-33-51(5,6)35-36-52(7,8)34-14-32-50-42-16-10-12-18-44(42)54-46(50)30-24-38-21-27-40(28-22-38)48(3)4/h9-12,15-30H,13-14,31-36H2,1-8H3/q+4
InChIKeyAQJMYGVCCPNQJR-UHFFFAOYSA-N
MW761.16 g/mol
LogP8.80
Rot. Bonds17

About 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium

3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium (PubChem CID 122581188) has the molecular formula C46H60N6S2+4 and a molecular weight of 761.16 g/mol. Its IUPAC name is 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium
PubChem CID122581188
Molecular FormulaC46H60N6S2+4
Molecular Weight761.16 g/mol
Exact Mass760.43
IUPAC Name3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCC[N+](C)(C)CC[N+](C)(C)CCC[n+]2c(/C=C/c3ccc(N(C)C)cc3)sc3ccccc32)cc1
InChIInChI=1S/C46H60N6S2/c1-47(2)39-25-19-37(20-26-39)23-29-45-49(41-15-9-11-17-43(41)53-45)31-13-33-51(5,6)35-36-52(7,8)34-14-32-50-42-16-10-12-18-44(42)54-46(50)30-24-38-21-27-40(28-22-38)48(3)4/h9-12,15-30H,13-14,31-36H2,1-8H3/q+4
InChIKeyAQJMYGVCCPNQJR-UHFFFAOYSA-N
XLogP8.80
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.16
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium?
The IUPAC name of 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium (CID 122581188) is 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium.
What is the SMILES notation for 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium?
The canonical SMILES for 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCC[N+](C)(C)CC[N+](C)(C)CCC[n+]2c(/C=C/c3ccc(N(C)C)cc3)sc3ccccc32)cc1.
What is the InChIKey of 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium?
The InChIKey is AQJMYGVCCPNQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N6S2/c1-47(2)39-25-19-37(20-26-39)23-29-45-49(41-15-9-11-17-43(41)53-45)31-13-33-51(5,6)35-36-52(7,8)34-14-32-50-42-16-10-12-18-44(42)54-46(50)30-24-38-21-27-40(28-22-38)48(3)4/h9-12,15-30H,13-14,31-36H2,1-8H3/q+4.
What are the key properties of 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium?
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium has a molecular weight of 761.16 g/mol, XLogP of 8.80, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium is sourced from PubChem (CID 122581188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).