2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride

C20H20ClN3O — CID 44659049

IUPAC2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride
SMILESC[n+]1c(N)n(CC(O)c2cccc3ccccc23)c2ccccc21.[Cl-]
InChIInChI=1S/C20H19N3O.ClH/c1-22-17-11-4-5-12-18(17)23(20(22)21)13-19(24)16-10-6-8-14-7-2-3-9-15(14)16;/h2-12,19,21,24H,13H2,1H3;1H
InChIKeyFTHJUOJQBVSCFY-UHFFFAOYSA-N
MW353.85 g/mol
LogP-0.06
Rot. Bonds3

About 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride

2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride (PubChem CID 44659049) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride.

Molecular Properties

Compound Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride
PubChem CID44659049
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride
SMILESC[n+]1c(N)n(CC(O)c2cccc3ccccc23)c2ccccc21.[Cl-]
InChIInChI=1S/C20H19N3O.ClH/c1-22-17-11-4-5-12-18(17)23(20(22)21)13-19(24)16-10-6-8-14-7-2-3-9-15(14)16;/h2-12,19,21,24H,13H2,1H3;1H
InChIKeyFTHJUOJQBVSCFY-UHFFFAOYSA-N
XLogP-0.06
TPSA55.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 5-0.06
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

2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride
CID 44654825
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
(1R)-1-naphthalen-1-ylpropan-1-ol
CID 10877844
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-naphthalen-1-ylethanol
CID 104968503
(1R)-3-methyl-1-naphthalen-1-ylbut-3-en-1-ol
CID 102066780
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
(1S)-1-naphthalen-1-yl-2-piperidin-1-ylethanol
CID 117063130
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol
CID 991935
1-naphthalen-1-yl-2-piperidin-1-ylethanol;hydrochloride
CID 3047655

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride?
The IUPAC name of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride (CID 44659049) is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride.
What is the SMILES notation for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride?
The canonical SMILES for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride is C[n+]1c(N)n(CC(O)c2cccc3ccccc23)c2ccccc21.[Cl-].
What is the InChIKey of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride?
The InChIKey is FTHJUOJQBVSCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O.ClH/c1-22-17-11-4-5-12-18(17)23(20(22)21)13-19(24)16-10-6-8-14-7-2-3-9-15(14)16;/h2-12,19,21,24H,13H2,1H3;1H.
What are the key properties of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride?
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride has a molecular weight of 353.85 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride is sourced from PubChem (CID 44659049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).