[2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium

C18H24N6O6S4+4 — CID 101112569

IUPAC[2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium
SMILESCCN1c2ccc(S(=O)(=O)O[NH3+])cc2SC1N=NC1[S+]=c2cc(S(=O)(=O)O[NH3+])ccc2=[N+]1CC
InChIInChI=1S/C18H24N6O6S4/c1-3-23-13-7-5-11(33(25,26)29-19)9-15(13)31-17(23)21-22-18-24(4-2)14-8-6-12(10-16(14)32-18)34(27,28)30-20/h5-10,17-18H,3-4H2,1-2,19-20H3/q+4
InChIKeyVOTKMGBLZRIKBO-UHFFFAOYSA-N
MW548.69 g/mol
LogP-1.08
Rot. Bonds8

About [2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium

[2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium (PubChem CID 101112569) has the molecular formula C18H24N6O6S4+4 and a molecular weight of 548.69 g/mol. Its IUPAC name is [2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium.

Molecular Properties

Compound Name[2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium
PubChem CID101112569
Molecular FormulaC18H24N6O6S4+4
Molecular Weight548.69 g/mol
Exact Mass548.06
IUPAC Name[2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium
SMILESCCN1c2ccc(S(=O)(=O)O[NH3+])cc2SC1N=NC1[S+]=c2cc(S(=O)(=O)O[NH3+])ccc2=[N+]1CC
InChIInChI=1S/C18H24N6O6S4/c1-3-23-13-7-5-11(33(25,26)29-19)9-15(13)31-17(23)21-22-18-24(4-2)14-8-6-12(10-16(14)32-18)34(27,28)30-20/h5-10,17-18H,3-4H2,1-2,19-20H3/q+4
InChIKeyVOTKMGBLZRIKBO-UHFFFAOYSA-N
XLogP-1.08
TPSA172.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium?
The IUPAC name of [2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium (CID 101112569) is [2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium.
What is the SMILES notation for [2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium?
The canonical SMILES for [2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium is CCN1c2ccc(S(=O)(=O)O[NH3+])cc2SC1N=NC1[S+]=c2cc(S(=O)(=O)O[NH3+])ccc2=[N+]1CC.
What is the InChIKey of [2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium?
The InChIKey is VOTKMGBLZRIKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O6S4/c1-3-23-13-7-5-11(33(25,26)29-19)9-15(13)31-17(23)21-22-18-24(4-2)14-8-6-12(10-16(14)32-18)34(27,28)30-20/h5-10,17-18H,3-4H2,1-2,19-20H3/q+4.
What are the key properties of [2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium?
[2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium has a molecular weight of 548.69 g/mol, XLogP of -1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-azaniumyloxysulfonyl-3-ethyl-2H-1,3-benzothiazole-1,3-diium-2-yl)diazenyl]-3-ethyl-2H-1,3-benzothiazol-6-yl]sulfonyloxyazanium is sourced from PubChem (CID 101112569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).