3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium

C20H28N4O+2 — CID 6924402

IUPAC3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCn1c(N)[n+](C[C@H](O)c2ccccc2)c2ccccc21
InChIInChI=1S/C20H26N4O/c1-22(2)13-8-14-23-17-11-6-7-12-18(17)24(20(23)21)15-19(25)16-9-4-3-5-10-16/h3-7,9-12,19,21,25H,8,13-15H2,1-2H3/p+2/t19-/m0/s1
InChIKeyUVJBTWROYOVWIY-IBGZPJMESA-P
MW340.47 g/mol
LogP0.78
Rot. Bonds7

About 3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium

3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium (PubChem CID 6924402) has the molecular formula C20H28N4O+2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
PubChem CID6924402
Molecular FormulaC20H28N4O+2
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCn1c(N)[n+](C[C@H](O)c2ccccc2)c2ccccc21
InChIInChI=1S/C20H26N4O/c1-22(2)13-8-14-23-17-11-6-7-12-18(17)24(20(23)21)15-19(25)16-9-4-3-5-10-16/h3-7,9-12,19,21,25H,8,13-15H2,1-2H3/p+2/t19-/m0/s1
InChIKeyUVJBTWROYOVWIY-IBGZPJMESA-P
XLogP0.78
TPSA59.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 50.78
H-Bond Donors ≤ 53
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-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 4529571
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7308188
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
CID 4022123
2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride
CID 44656921
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride
CID 44658366
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 2068605
(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol
CID 6940259

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium (CID 6924402) is 3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium is C[NH+](C)CCCn1c(N)[n+](C[C@H](O)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium?
The InChIKey is UVJBTWROYOVWIY-IBGZPJMESA-P. The full InChI is InChI=1S/C20H26N4O/c1-22(2)13-8-14-23-17-11-6-7-12-18(17)24(20(23)21)15-19(25)16-9-4-3-5-10-16/h3-7,9-12,19,21,25H,8,13-15H2,1-2H3/p+2/t19-/m0/s1.
What are the key properties of 3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium?
3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium has a molecular weight of 340.47 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 6924402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).