(1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol

C20H28N4OS+2 — CID 6967882

IUPAC(1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
SMILESNc1n(CC[NH+]2CCCCC2)c2ccccc2[n+]1C[C@H](O)c1cccs1
InChIInChI=1S/C20H26N4OS/c21-20-23(13-12-22-10-4-1-5-11-22)16-7-2-3-8-17(16)24(20)15-18(25)19-9-6-14-26-19/h2-3,6-9,14,18,21,25H,1,4-5,10-13,15H2/p+2/t18-/m0/s1
InChIKeyIGJCSHWYBGBDJT-SFHVURJKSA-P
MW372.54 g/mol
LogP1.37
Rot. Bonds6

About (1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol

(1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol (PubChem CID 6967882) has the molecular formula C20H28N4OS+2 and a molecular weight of 372.54 g/mol. Its IUPAC name is (1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name(1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
PubChem CID6967882
Molecular FormulaC20H28N4OS+2
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name(1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
SMILESNc1n(CC[NH+]2CCCCC2)c2ccccc2[n+]1C[C@H](O)c1cccs1
InChIInChI=1S/C20H26N4OS/c21-20-23(13-12-22-10-4-1-5-11-22)16-7-2-3-8-17(16)24(20)15-18(25)19-9-6-14-26-19/h2-3,6-9,14,18,21,25H,1,4-5,10-13,15H2/p+2/t18-/m0/s1
InChIKeyIGJCSHWYBGBDJT-SFHVURJKSA-P
XLogP1.37
TPSA59.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
CID 4106021
(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965423
3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
CID 6924402
6-(2-piperidin-1-ium-1-ylethyl)indolo[3,2-b]quinoxaline
CID 3620445
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
CID 7308203
(2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7045978
2-(1-benzylpyrrolidin-2-yl)-1-thiophen-2-ylethanol
CID 111858444
2-(4-ethylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)imidazo[1,2-a]benzimidazole
CID 4106183
1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide
CID 14772822
2-pyrrolidin-1-yl-1-thiophen-2-ylethanol
CID 55212055
2-(4-methylphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-4H-imidazo[1,2-a]benzimidazol-9-ium dichloride
CID 44658319
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol?
The IUPAC name of (1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol (CID 6967882) is (1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol.
What is the SMILES notation for (1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol?
The canonical SMILES for (1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol is Nc1n(CC[NH+]2CCCCC2)c2ccccc2[n+]1C[C@H](O)c1cccs1.
What is the InChIKey of (1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol?
The InChIKey is IGJCSHWYBGBDJT-SFHVURJKSA-P. The full InChI is InChI=1S/C20H26N4OS/c21-20-23(13-12-22-10-4-1-5-11-22)16-7-2-3-8-17(16)24(20)15-18(25)19-9-6-14-26-19/h2-3,6-9,14,18,21,25H,1,4-5,10-13,15H2/p+2/t18-/m0/s1.
What are the key properties of (1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol?
(1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol has a molecular weight of 372.54 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol is sourced from PubChem (CID 6967882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).