4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium

C22H25BrN4O+2 — CID 5125670

IUPAC4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
SMILESBrc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H23BrN4O/c23-18-8-6-17(7-9-18)21-16-27-20-5-2-1-4-19(20)24-22(27)26(21)11-3-10-25-12-14-28-15-13-25/h1-2,4-9,16H,3,10-15H2/p+2
InChIKeyPMTANRWPSSFWQC-UHFFFAOYSA-P
MW441.37 g/mol
LogP2.44
Rot. Bonds5

About 4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium

4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium (PubChem CID 5125670) has the molecular formula C22H25BrN4O+2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
PubChem CID5125670
Molecular FormulaC22H25BrN4O+2
Molecular Weight441.37 g/mol
Exact Mass440.12
IUPAC Name4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
SMILESBrc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H23BrN4O/c23-18-8-6-17(7-9-18)21-16-27-20-5-2-1-4-19(20)24-22(27)26(21)11-3-10-25-12-14-28-15-13-25/h1-2,4-9,16H,3,10-15H2/p+2
InChIKeyPMTANRWPSSFWQC-UHFFFAOYSA-P
XLogP2.44
TPSA38.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 52.44
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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Related Compounds

4-[3-(2-phenyl-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl)propyl]morpholin-4-ium
CID 5178931
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
CID 3251332
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride
CID 44656059
2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
CID 3649005
2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride
CID 44658319
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine
CID 3251333
2-tert-butyl-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
CID 3636381
4-[2-(2,4-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-3-yl)ethyl]morpholin-4-ium dichloride
CID 44656862
6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5228102
N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
CID 7614940
N-[(4-methylphenyl)methyl]-3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-amine
CID 4871653
4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium
CID 1387255

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium?
The IUPAC name of 4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium (CID 5125670) is 4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium.
What is the SMILES notation for 4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium?
The canonical SMILES for 4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium is Brc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium?
The InChIKey is PMTANRWPSSFWQC-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H23BrN4O/c23-18-8-6-17(7-9-18)21-16-27-20-5-2-1-4-19(20)24-22(27)26(21)11-3-10-25-12-14-28-15-13-25/h1-2,4-9,16H,3,10-15H2/p+2.
What are the key properties of 4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium?
4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium has a molecular weight of 441.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium is sourced from PubChem (CID 5125670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).