4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium

C22H26N4O+2 — CID 1387255

IUPAC4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium
SMILESCc1ccc(-c2cn3c4ccccc4[n+](CC[NH+]4CCOCC4)c3[nH]2)cc1
InChIInChI=1S/C22H24N4O/c1-17-6-8-18(9-7-17)19-16-26-21-5-3-2-4-20(21)25(22(26)23-19)11-10-24-12-14-27-15-13-24/h2-9,16H,10-15H2,1H3/p+2
InChIKeyKOQCXHCAIGHGLJ-UHFFFAOYSA-P
MW362.48 g/mol
LogP1.60
Rot. Bonds4

About 4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium

4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium (PubChem CID 1387255) has the molecular formula C22H26N4O+2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium
PubChem CID1387255
Molecular FormulaC22H26N4O+2
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium
SMILESCc1ccc(-c2cn3c4ccccc4[n+](CC[NH+]4CCOCC4)c3[nH]2)cc1
InChIInChI=1S/C22H24N4O/c1-17-6-8-18(9-7-17)19-16-26-21-5-3-2-4-20(21)25(22(26)23-19)11-10-24-12-14-27-15-13-24/h2-9,16H,10-15H2,1H3/p+2
InChIKeyKOQCXHCAIGHGLJ-UHFFFAOYSA-P
XLogP1.60
TPSA37.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium?
The IUPAC name of 4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium (CID 1387255) is 4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium.
What is the SMILES notation for 4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium?
The canonical SMILES for 4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium is Cc1ccc(-c2cn3c4ccccc4[n+](CC[NH+]4CCOCC4)c3[nH]2)cc1.
What is the InChIKey of 4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium?
The InChIKey is KOQCXHCAIGHGLJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H24N4O/c1-17-6-8-18(9-7-17)19-16-26-21-5-3-2-4-20(21)25(22(26)23-19)11-10-24-12-14-27-15-13-24/h2-9,16H,10-15H2,1H3/p+2.
What are the key properties of 4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium?
4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium has a molecular weight of 362.48 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium is sourced from PubChem (CID 1387255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).