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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Related Compounds

2-(propan-2-ylamino)benzimidazolo[1,2-a]quinoline-6-carbonitrile
CID 134135496
2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile
CID 90667022
2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile
CID 169224034
2-(1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
CID 118509848
4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile
CID 118509916
1-(methylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 161329492
4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
CID 122523537
2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
CID 118509849
16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274939
3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726802
16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 1042673
16-(4-pyridin-4-ylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274929

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).