1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide

C26H37BrN4O — CID 14772822

IUPAC1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide
SMILESNc1n(CCN2CCCCC2)c2ccccc2[n+]1CC(=O)C12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C26H36N4O.BrH/c27-25-29(11-10-28-8-4-1-5-9-28)22-6-2-3-7-23(22)30(25)18-24(31)26-15-19-12-20(16-26)14-21(13-19)17-26;/h2-3,6-7,19-21,27H,1,4-5,8-18H2;1H
InChIKeyWSMOWZUOLORFCJ-UHFFFAOYSA-N
MW501.51 g/mol
LogP0.79
Rot. Bonds6

About 1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide

1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide (PubChem CID 14772822) has the molecular formula C26H37BrN4O and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide
PubChem CID14772822
Molecular FormulaC26H37BrN4O
Molecular Weight501.51 g/mol
Exact Mass500.22
IUPAC Name1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide
SMILESNc1n(CCN2CCCCC2)c2ccccc2[n+]1CC(=O)C12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C26H36N4O.BrH/c27-25-29(11-10-28-8-4-1-5-9-28)22-6-2-3-7-23(22)30(25)18-24(31)26-15-19-12-20(16-26)14-21(13-19)17-26;/h2-3,6-7,19-21,27H,1,4-5,8-18H2;1H
InChIKeyWSMOWZUOLORFCJ-UHFFFAOYSA-N
XLogP0.79
TPSA55.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone
CID 7060423
2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium
CID 7060424
1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one
CID 4079221
2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 76901109
1-[2-(1-adamantyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
CID 72549631
2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 2265068
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 51062841
(2S)-1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 6983833
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one
CID 159570158
1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-amine;dihydrobromide
CID 44888796

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide (CID 14772822) is 1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide is Nc1n(CCN2CCCCC2)c2ccccc2[n+]1CC(=O)C12CC3CC(CC(C3)C1)C2.[Br-].
What is the InChIKey of 1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide?
The InChIKey is WSMOWZUOLORFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O.BrH/c27-25-29(11-10-28-8-4-1-5-9-28)22-6-2-3-7-23(22)30(25)18-24(31)26-15-19-12-20(16-26)14-21(13-19)17-26;/h2-3,6-7,19-21,27H,1,4-5,8-18H2;1H.
What are the key properties of 1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide?
1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide has a molecular weight of 501.51 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 14772822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).