2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide

C22H22IN5 — CID 90667029

IUPAC2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide
SMILESC[N+]1(C)CCN(c2ccc3cc(C#N)c4nc5ccccc5n4c3c2)CC1.[I-]
InChIInChI=1S/C22H22N5.HI/c1-27(2)11-9-25(10-12-27)18-8-7-16-13-17(15-23)22-24-19-5-3-4-6-20(19)26(22)21(16)14-18;/h3-8,13-14H,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyGLRFNKLVGODICJ-UHFFFAOYSA-M
MW483.36 g/mol
LogP0.41
Rot. Bonds1

About 2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide

2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide (PubChem CID 90667029) has the molecular formula C22H22IN5 and a molecular weight of 483.36 g/mol. Its IUPAC name is 2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide.

Molecular Properties

Compound Name2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide
PubChem CID90667029
Molecular FormulaC22H22IN5
Molecular Weight483.36 g/mol
Exact Mass483.09
IUPAC Name2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide
SMILESC[N+]1(C)CCN(c2ccc3cc(C#N)c4nc5ccccc5n4c3c2)CC1.[I-]
InChIInChI=1S/C22H22N5.HI/c1-27(2)11-9-25(10-12-27)18-8-7-16-13-17(15-23)22-24-19-5-3-4-6-20(19)26(22)21(16)14-18;/h3-8,13-14H,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyGLRFNKLVGODICJ-UHFFFAOYSA-M
XLogP0.41
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide?
The IUPAC name of 2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide (CID 90667029) is 2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide.
What is the SMILES notation for 2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide?
The canonical SMILES for 2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide is C[N+]1(C)CCN(c2ccc3cc(C#N)c4nc5ccccc5n4c3c2)CC1.[I-].
What is the InChIKey of 2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide?
The InChIKey is GLRFNKLVGODICJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N5.HI/c1-27(2)11-9-25(10-12-27)18-8-7-16-13-17(15-23)22-24-19-5-3-4-6-20(19)26(22)21(16)14-18;/h3-8,13-14H,9-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide?
2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide has a molecular weight of 483.36 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide is sourced from PubChem (CID 90667029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).