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

C23H28Cl2N4O2 — CID 44656059

IUPAC4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride
SMILESCOc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCC[NH+]2CCOCC2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H26N4O2.2ClH/c1-28-19-9-7-18(8-10-19)22-17-27-21-6-3-2-5-20(21)24-23(27)26(22)12-4-11-25-13-15-29-16-14-25;;/h2-3,5-10,17H,4,11-16H2,1H3;2*1H
InChIKeyGDCCCAOXWCOQBV-UHFFFAOYSA-N
MW463.41 g/mol
LogP-4.30
Rot. Bonds6

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

4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride (PubChem CID 44656059) has the molecular formula C23H28Cl2N4O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride.

Molecular Properties

Compound Name4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride
PubChem CID44656059
Molecular FormulaC23H28Cl2N4O2
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC Name4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride
SMILESCOc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCC[NH+]2CCOCC2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H26N4O2.2ClH/c1-28-19-9-7-18(8-10-19)22-17-27-21-6-3-2-5-20(21)24-23(27)26(22)12-4-11-25-13-15-29-16-14-25;;/h2-3,5-10,17H,4,11-16H2,1H3;2*1H
InChIKeyGDCCCAOXWCOQBV-UHFFFAOYSA-N
XLogP-4.30
TPSA47.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 5-4.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
CID 3251332
4-[3-(2-phenyl-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl)propyl]morpholin-4-ium
CID 5178931
4-[3-[2-(4-bromophenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium
CID 5125670
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine
CID 3251333
2-(4-methylphenyl)-3-(3-piperidin-1-ium-1-ylpropyl)-4H-imidazo[1,2-a]benzimidazol-9-ium
CID 3649005
N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614899
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
3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 7102708
(2R)-1-[2-(4-methoxyphenyl)indol-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6963876
4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614918
N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614944

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride?
The IUPAC name of 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride (CID 44656059) is 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride.
What is the SMILES notation for 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride?
The canonical SMILES for 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride is COc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCC[NH+]2CCOCC2)cc1.[Cl-].[Cl-].
What is the InChIKey of 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride?
The InChIKey is GDCCCAOXWCOQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.2ClH/c1-28-19-9-7-18(8-10-19)22-17-27-21-6-3-2-5-20(21)24-23(27)26(22)12-4-11-25-13-15-29-16-14-25;;/h2-3,5-10,17H,4,11-16H2,1H3;2*1H.
What are the key properties of 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride?
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride has a molecular weight of 463.41 g/mol, XLogP of -4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholin-4-ium dichloride is sourced from PubChem (CID 44656059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).