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

C48H64N6S2+4 — CID 53233408

IUPAC3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCC[N+](C)(C)CCCC[N+](C)(C)CCC[n+]2c(/C=C/c3ccc(N(C)C)cc3)sc3ccccc32)cc1
InChIInChI=1S/C48H64N6S2/c1-49(2)41-27-21-39(22-28-41)25-31-47-51(43-17-9-11-19-45(43)55-47)33-15-37-53(5,6)35-13-14-36-54(7,8)38-16-34-52-44-18-10-12-20-46(44)56-48(52)32-26-40-23-29-42(30-24-40)50(3)4/h9-12,17-32H,13-16,33-38H2,1-8H3/q+4
InChIKeyBBSNYRVCGNRHBF-UHFFFAOYSA-N
MW789.22 g/mol
LogP9.58
Rot. Bonds19

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

3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium (PubChem CID 53233408) has the molecular formula C48H64N6S2+4 and a molecular weight of 789.22 g/mol. Its IUPAC name is 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium.

Molecular Properties

Compound Name3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium
PubChem CID53233408
Molecular FormulaC48H64N6S2+4
Molecular Weight789.22 g/mol
Exact Mass788.46
IUPAC Name3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCC[N+](C)(C)CCCC[N+](C)(C)CCC[n+]2c(/C=C/c3ccc(N(C)C)cc3)sc3ccccc32)cc1
InChIInChI=1S/C48H64N6S2/c1-49(2)41-27-21-39(22-28-41)25-31-47-51(43-17-9-11-19-45(43)55-47)33-15-37-53(5,6)35-13-14-36-54(7,8)38-16-34-52-44-18-10-12-20-46(44)56-48(52)32-26-40-23-29-42(30-24-40)50(3)4/h9-12,17-32H,13-16,33-38H2,1-8H3/q+4
InChIKeyBBSNYRVCGNRHBF-UHFFFAOYSA-N
XLogP9.58
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.22
LogP ≤ 59.58
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': 'Aliphatic_long_chain', '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-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium?
The IUPAC name of 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium (CID 53233408) is 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium.
What is the SMILES notation for 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium?
The canonical SMILES for 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCC[N+](C)(C)CCCC[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-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium?
The InChIKey is BBSNYRVCGNRHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N6S2/c1-49(2)41-27-21-39(22-28-41)25-31-47-51(43-17-9-11-19-45(43)55-47)33-15-37-53(5,6)35-13-14-36-54(7,8)38-16-34-52-44-18-10-12-20-46(44)56-48(52)32-26-40-23-29-42(30-24-40)50(3)4/h9-12,17-32H,13-16,33-38H2,1-8H3/q+4.
What are the key properties of 3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium?
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium has a molecular weight of 789.22 g/mol, XLogP of 9.58, 19 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-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium is sourced from PubChem (CID 53233408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).