2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate

C20H22Cl2N2O8S2 — CID 158784035

IUPAC2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc2sc(CCCCCCc3[nH+]c4ccccc4s3)[nH+]c2c1
InChIInChI=1S/C20H20N2S2.2ClHO4/c1(3-13-19-21-15-9-5-7-11-17(15)23-19)2-4-14-20-22-16-10-6-8-12-18(16)24-20;2*2-1(3,4)5/h5-12H,1-4,13-14H2;2*(H,2,3,4,5)
InChIKeyIRLHGHFRWNSIHA-UHFFFAOYSA-N
MW553.44 g/mol
LogP-4.42
Rot. Bonds7

About 2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate

2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate (PubChem CID 158784035) has the molecular formula C20H22Cl2N2O8S2 and a molecular weight of 553.44 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate
PubChem CID158784035
Molecular FormulaC20H22Cl2N2O8S2
Molecular Weight553.44 g/mol
Exact Mass552.02
IUPAC Name2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc2sc(CCCCCCc3[nH+]c4ccccc4s3)[nH+]c2c1
InChIInChI=1S/C20H20N2S2.2ClHO4/c1(3-13-19-21-15-9-5-7-11-17(15)23-19)2-4-14-20-22-16-10-6-8-12-18(16)24-20;2*2-1(3,4)5/h5-12H,1-4,13-14H2;2*(H,2,3,4,5)
InChIKeyIRLHGHFRWNSIHA-UHFFFAOYSA-N
XLogP-4.42
TPSA212.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 5-4.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate?
The IUPAC name of 2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate (CID 158784035) is 2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate?
The canonical SMILES for 2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate is [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc2sc(CCCCCCc3[nH+]c4ccccc4s3)[nH+]c2c1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate?
The InChIKey is IRLHGHFRWNSIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S2.2ClHO4/c1(3-13-19-21-15-9-5-7-11-17(15)23-19)2-4-14-20-22-16-10-6-8-12-18(16)24-20;2*2-1(3,4)5/h5-12H,1-4,13-14H2;2*(H,2,3,4,5).
What are the key properties of 2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate?
2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate has a molecular weight of 553.44 g/mol, XLogP of -4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-3-ium-2-yl)hexyl]-1,3-benzothiazol-3-ium diperchlorate is sourced from PubChem (CID 158784035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).