(2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol

C18H19ClN3O2+ — CID 7361872

IUPAC(2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol
SMILESO[C@@H](COc1ccc(Cl)cc1)Cn1c2[n+](c3ccccc31)CCN2
InChIInChI=1S/C18H18ClN3O2/c19-13-5-7-15(8-6-13)24-12-14(23)11-22-17-4-2-1-3-16(17)21-10-9-20-18(21)22/h1-8,14,23H,9-12H2/p+1/t14-/m1/s1
InChIKeyVCNYBUBUMBLCBZ-CQSZACIVSA-O
MW344.82 g/mol
LogP2.45
Rot. Bonds5

About (2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol

(2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol (PubChem CID 7361872) has the molecular formula C18H19ClN3O2+ and a molecular weight of 344.82 g/mol. Its IUPAC name is (2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol
PubChem CID7361872
Molecular FormulaC18H19ClN3O2+
Molecular Weight344.82 g/mol
Exact Mass344.12
IUPAC Name(2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol
SMILESO[C@@H](COc1ccc(Cl)cc1)Cn1c2[n+](c3ccccc31)CCN2
InChIInChI=1S/C18H18ClN3O2/c19-13-5-7-15(8-6-13)24-12-14(23)11-22-17-4-2-1-3-16(17)21-10-9-20-18(21)22/h1-8,14,23H,9-12H2/p+1/t14-/m1/s1
InChIKeyVCNYBUBUMBLCBZ-CQSZACIVSA-O
XLogP2.45
TPSA50.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol
CID 6943756
1-(4-bromophenyl)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethanol chloride
CID 44657017
1-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanol chloride
CID 44655688
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
(2R)-1-(4-chlorophenoxy)-3-[3-(hydroxymethyl)indol-1-yl]propan-2-ol
CID 40501058
(2R)-1-(4-chlorophenoxy)-3-(3-ethyl-2-iminobenzimidazol-1-yl)propan-2-ol
CID 828194
(2R)-1-(benzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 800546
(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 806367
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol?
The IUPAC name of (2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol (CID 7361872) is (2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol is O[C@@H](COc1ccc(Cl)cc1)Cn1c2[n+](c3ccccc31)CCN2.
What is the InChIKey of (2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol?
The InChIKey is VCNYBUBUMBLCBZ-CQSZACIVSA-O. The full InChI is InChI=1S/C18H18ClN3O2/c19-13-5-7-15(8-6-13)24-12-14(23)11-22-17-4-2-1-3-16(17)21-10-9-20-18(21)22/h1-8,14,23H,9-12H2/p+1/t14-/m1/s1.
What are the key properties of (2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol?
(2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol has a molecular weight of 344.82 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol is sourced from PubChem (CID 7361872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).