3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide

C21H18INS — CID 134919516

IUPAC3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide
SMILES[I-].c1ccc(C[N+]2=C(c3ccccc3)Sc3ccccc3C2)cc1
InChIInChI=1S/C21H18NS.HI/c1-3-9-17(10-4-1)15-22-16-19-13-7-8-14-20(19)23-21(22)18-11-5-2-6-12-18;/h1-14H,15-16H2;1H/q+1;/p-1
InChIKeyIJRMHOJQEMVMOM-UHFFFAOYSA-M
MW443.35 g/mol
LogP1.96
Rot. Bonds3

About 3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide

3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide (PubChem CID 134919516) has the molecular formula C21H18INS and a molecular weight of 443.35 g/mol. Its IUPAC name is 3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide.

Molecular Properties

Compound Name3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide
PubChem CID134919516
Molecular FormulaC21H18INS
Molecular Weight443.35 g/mol
Exact Mass443.02
IUPAC Name3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide
SMILES[I-].c1ccc(C[N+]2=C(c3ccccc3)Sc3ccccc3C2)cc1
InChIInChI=1S/C21H18NS.HI/c1-3-9-17(10-4-1)15-22-16-19-13-7-8-14-20(19)23-21(22)18-11-5-2-6-12-18;/h1-14H,15-16H2;1H/q+1;/p-1
InChIKeyIJRMHOJQEMVMOM-UHFFFAOYSA-M
XLogP1.96
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 14510107
CID 14510107
CID 827372
CID 827372
CID 3080263
CID 3080263
CID 12810347
CID 12810347
CID 14977307
CID 14977307
CID 134935867
CID 134935867
CID 139062050
CID 139062050
CID 162398900
CID 162398900
CID 176441228
CID 176441228
CID 176442725
CID 176442725
CID 11406104
CID 11406104
CID 12207019
CID 12207019

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide?
The IUPAC name of 3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide (CID 134919516) is 3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide.
What is the SMILES notation for 3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide?
The canonical SMILES for 3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide is [I-].c1ccc(C[N+]2=C(c3ccccc3)Sc3ccccc3C2)cc1.
What is the InChIKey of 3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide?
The InChIKey is IJRMHOJQEMVMOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18NS.HI/c1-3-9-17(10-4-1)15-22-16-19-13-7-8-14-20(19)23-21(22)18-11-5-2-6-12-18;/h1-14H,15-16H2;1H/q+1;/p-1.
What are the key properties of 3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide?
3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide has a molecular weight of 443.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-phenyl-4H-1,3-benzothiazin-3-ium iodide is sourced from PubChem (CID 134919516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).