1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate

C17H17ClN6O4S — CID 87071233

IUPAC1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate
SMILESCn1c(=NN=Nc2sc3ccccc3[n+]2C)n(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H17N6S.ClHO4/c1-21-12-8-4-5-9-13(12)22(2)16(21)18-20-19-17-23(3)14-10-6-7-11-15(14)24-17;2-1(3,4)5/h4-11H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyMLRPRHAGQQAEAP-UHFFFAOYSA-M
MW436.88 g/mol
LogP-1.60
Rot. Bonds2

About 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate

1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate (PubChem CID 87071233) has the molecular formula C17H17ClN6O4S and a molecular weight of 436.88 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate.

Molecular Properties

Compound Name1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate
PubChem CID87071233
Molecular FormulaC17H17ClN6O4S
Molecular Weight436.88 g/mol
Exact Mass436.07
IUPAC Name1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate
SMILESCn1c(=NN=Nc2sc3ccccc3[n+]2C)n(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H17N6S.ClHO4/c1-21-12-8-4-5-9-13(12)22(2)16(21)18-20-19-17-23(3)14-10-6-7-11-15(14)24-17;2-1(3,4)5/h4-11H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyMLRPRHAGQQAEAP-UHFFFAOYSA-M
XLogP-1.60
TPSA143.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate?
The IUPAC name of 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate (CID 87071233) is 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate.
What is the SMILES notation for 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate?
The canonical SMILES for 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate is Cn1c(=NN=Nc2sc3ccccc3[n+]2C)n(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate?
The InChIKey is MLRPRHAGQQAEAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N6S.ClHO4/c1-21-12-8-4-5-9-13(12)22(2)16(21)18-20-19-17-23(3)14-10-6-7-11-15(14)24-17;2-1(3,4)5/h4-11H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate?
1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate has a molecular weight of 436.88 g/mol, XLogP of -1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]benzimidazol-2-imine perchlorate is sourced from PubChem (CID 87071233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).