(1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol

C17H18N3O+ — CID 6943756

IUPAC(1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol
SMILESO[C@H](Cn1c2[n+](c3ccccc31)CCN2)c1ccccc1
InChIInChI=1S/C17H17N3O/c21-16(13-6-2-1-3-7-13)12-20-15-9-5-4-8-14(15)19-11-10-18-17(19)20/h1-9,16,21H,10-12H2/p+1/t16-/m1/s1
InChIKeyFTYOQTCJRQHBHR-MRXNPFEDSA-O
MW280.35 g/mol
LogP2.09
Rot. Bonds3

About (1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol

(1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol (PubChem CID 6943756) has the molecular formula C17H18N3O+ and a molecular weight of 280.35 g/mol. Its IUPAC name is (1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol
PubChem CID6943756
Molecular FormulaC17H18N3O+
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name(1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol
SMILESO[C@H](Cn1c2[n+](c3ccccc31)CCN2)c1ccccc1
InChIInChI=1S/C17H17N3O/c21-16(13-6-2-1-3-7-13)12-20-15-9-5-4-8-14(15)19-11-10-18-17(19)20/h1-9,16,21H,10-12H2/p+1/t16-/m1/s1
InChIKeyFTYOQTCJRQHBHR-MRXNPFEDSA-O
XLogP2.09
TPSA41.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.09
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

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
1-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-3,3-dimethylbutan-2-ol
CID 3534566
(2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol
CID 7361872
10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44657208
4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride
CID 44656530
1-phenyl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
CID 44656789
1,3-bis(2-hydroxy-2-phenylethyl)benzimidazol-2-one
CID 21492519
1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
CID 5038588
10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
CID 44656117
1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
CID 44656362
(1R)-2-(2-methylbenzimidazol-1-yl)-1-phenylethanol
CID 51517940

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol?
The IUPAC name of (1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol (CID 6943756) is (1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol.
What is the SMILES notation for (1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol?
The canonical SMILES for (1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol is O[C@H](Cn1c2[n+](c3ccccc31)CCN2)c1ccccc1.
What is the InChIKey of (1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol?
The InChIKey is FTYOQTCJRQHBHR-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H17N3O/c21-16(13-6-2-1-3-7-13)12-20-15-9-5-4-8-14(15)19-11-10-18-17(19)20/h1-9,16,21H,10-12H2/p+1/t16-/m1/s1.
What are the key properties of (1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol?
(1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol has a molecular weight of 280.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)-1-phenylethanol is sourced from PubChem (CID 6943756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).