4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide

C34H24Br2N4S — CID 10886939

IUPAC4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide
SMILESC(#Cc1ccc(C#Cc2ccc[n+](Cc3ccccc3)c2)c2nsnc12)c1ccc[n+](Cc2ccccc2)c1.[Br-].[Br-]
InChIInChI=1S/C34H24N4S.2BrH/c1-3-9-27(10-4-1)23-37-21-7-13-29(25-37)15-17-31-19-20-32(34-33(31)35-39-36-34)18-16-30-14-8-22-38(26-30)24-28-11-5-2-6-12-28;;/h1-14,19-22,25-26H,23-24H2;2*1H/q+2;;/p-2
InChIKeyYPVCWLHHAGGPTD-UHFFFAOYSA-L
MW680.47 g/mol
LogP-0.83
Rot. Bonds4

About 4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide

4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide (PubChem CID 10886939) has the molecular formula C34H24Br2N4S and a molecular weight of 680.47 g/mol. Its IUPAC name is 4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide.

Molecular Properties

Compound Name4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide
PubChem CID10886939
Molecular FormulaC34H24Br2N4S
Molecular Weight680.47 g/mol
Exact Mass678.01
IUPAC Name4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide
SMILESC(#Cc1ccc(C#Cc2ccc[n+](Cc3ccccc3)c2)c2nsnc12)c1ccc[n+](Cc2ccccc2)c1.[Br-].[Br-]
InChIInChI=1S/C34H24N4S.2BrH/c1-3-9-27(10-4-1)23-37-21-7-13-29(25-37)15-17-31-19-20-32(34-33(31)35-39-36-34)18-16-30-14-8-22-38(26-30)24-28-11-5-2-6-12-28;;/h1-14,19-22,25-26H,23-24H2;2*1H/q+2;;/p-2
InChIKeyYPVCWLHHAGGPTD-UHFFFAOYSA-L
XLogP-0.83
TPSA33.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.47
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide?
The IUPAC name of 4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide (CID 10886939) is 4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide.
What is the SMILES notation for 4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide?
The canonical SMILES for 4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide is C(#Cc1ccc(C#Cc2ccc[n+](Cc3ccccc3)c2)c2nsnc12)c1ccc[n+](Cc2ccccc2)c1.[Br-].[Br-].
What is the InChIKey of 4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide?
The InChIKey is YPVCWLHHAGGPTD-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H24N4S.2BrH/c1-3-9-27(10-4-1)23-37-21-7-13-29(25-37)15-17-31-19-20-32(34-33(31)35-39-36-34)18-16-30-14-8-22-38(26-30)24-28-11-5-2-6-12-28;;/h1-14,19-22,25-26H,23-24H2;2*1H/q+2;;/p-2.
What are the key properties of 4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide?
4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide has a molecular weight of 680.47 g/mol, XLogP of -0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[2-(1-benzylpyridin-1-ium-3-yl)ethynyl]-2,1,3-benzothiadiazole dibromide is sourced from PubChem (CID 10886939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).