(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol

C20H34N4O+2 — CID 6942557

IUPAC(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@H](O)C[n+]1c(N)n(CC[NH+]2CCCCC2)c2ccccc21
InChIInChI=1S/C20H32N4O/c1-20(2,3)18(25)15-24-17-10-6-5-9-16(17)23(19(24)21)14-13-22-11-7-4-8-12-22/h5-6,9-10,18,21,25H,4,7-8,11-15H2,1-3H3/p+2/t18-/m1/s1
InChIKeyMWCSFYNDOUZTLZ-GOSISDBHSA-P
MW346.52 g/mol
LogP0.99
Rot. Bonds5

About (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol

(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol (PubChem CID 6942557) has the molecular formula C20H34N4O+2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol
PubChem CID6942557
Molecular FormulaC20H34N4O+2
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@H](O)C[n+]1c(N)n(CC[NH+]2CCCCC2)c2ccccc21
InChIInChI=1S/C20H32N4O/c1-20(2,3)18(25)15-24-17-10-6-5-9-16(17)23(19(24)21)14-13-22-11-7-4-8-12-22/h5-6,9-10,18,21,25H,4,7-8,11-15H2,1-3H3/p+2/t18-/m1/s1
InChIKeyMWCSFYNDOUZTLZ-GOSISDBHSA-P
XLogP0.99
TPSA59.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
CID 4106021
(1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
CID 6967882
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
CID 4022123
(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol
CID 6940259
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6983915
(1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol
CID 6963114
(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965423
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 4529571
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride
CID 44658366
3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
CID 6924402
10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
CID 44656117
1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one
CID 4079221

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol (CID 6942557) is (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol is CC(C)(C)[C@H](O)C[n+]1c(N)n(CC[NH+]2CCCCC2)c2ccccc21.
What is the InChIKey of (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is MWCSFYNDOUZTLZ-GOSISDBHSA-P. The full InChI is InChI=1S/C20H32N4O/c1-20(2,3)18(25)15-24-17-10-6-5-9-16(17)23(19(24)21)14-13-22-11-7-4-8-12-22/h5-6,9-10,18,21,25H,4,7-8,11-15H2,1-3H3/p+2/t18-/m1/s1.
What are the key properties of (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol?
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 346.52 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 6942557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).