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

C21H24N4O2+2 — CID 4241865

IUPAC4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol
SMILESOc1ccc(-c2cn3c4ccccc4[n+](CC[NH+]4CCOCC4)c3[nH]2)cc1
InChIInChI=1S/C21H22N4O2/c26-17-7-5-16(6-8-17)18-15-25-20-4-2-1-3-19(20)24(21(25)22-18)10-9-23-11-13-27-14-12-23/h1-8,15,26H,9-14H2/p+2
InChIKeyLRCNBXUNPBPNQG-UHFFFAOYSA-P
MW364.45 g/mol
LogP1.00
Rot. Bonds4

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

4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol (PubChem CID 4241865) has the molecular formula C21H24N4O2+2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol.

Molecular Properties

Compound Name4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol
PubChem CID4241865
Molecular FormulaC21H24N4O2+2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol
SMILESOc1ccc(-c2cn3c4ccccc4[n+](CC[NH+]4CCOCC4)c3[nH]2)cc1
InChIInChI=1S/C21H22N4O2/c26-17-7-5-16(6-8-17)18-15-25-20-4-2-1-3-19(20)24(21(25)22-18)10-9-23-11-13-27-14-12-23/h1-8,15,26H,9-14H2/p+2
InChIKeyLRCNBXUNPBPNQG-UHFFFAOYSA-P
XLogP1.00
TPSA57.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol?
The IUPAC name of 4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol (CID 4241865) is 4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol.
What is the SMILES notation for 4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol?
The canonical SMILES for 4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol is Oc1ccc(-c2cn3c4ccccc4[n+](CC[NH+]4CCOCC4)c3[nH]2)cc1.
What is the InChIKey of 4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol?
The InChIKey is LRCNBXUNPBPNQG-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H22N4O2/c26-17-7-5-16(6-8-17)18-15-25-20-4-2-1-3-19(20)24(21(25)22-18)10-9-23-11-13-27-14-12-23/h1-8,15,26H,9-14H2/p+2.
What are the key properties of 4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol?
4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol has a molecular weight of 364.45 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-morpholin-4-ium-4-ylethyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-2-yl]phenol is sourced from PubChem (CID 4241865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).