2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium

C25H38N4O+2 — CID 7060424

IUPAC2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCn1c(N)[n+](CC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIInChI=1S/C25H36N4O/c1-3-27(4-2)9-10-28-21-7-5-6-8-22(21)29(24(28)26)17-23(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20,26H,3-4,9-17H2,1-2H3/p+2
InChIKeyWARFEGRZQXZDJF-UHFFFAOYSA-P
MW410.61 g/mol
LogP2.22
Rot. Bonds8

About 2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium

2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium (PubChem CID 7060424) has the molecular formula C25H38N4O+2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium
PubChem CID7060424
Molecular FormulaC25H38N4O+2
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC Name2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCn1c(N)[n+](CC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIInChI=1S/C25H36N4O/c1-3-27(4-2)9-10-28-21-7-5-6-8-22(21)29(24(28)26)17-23(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20,26H,3-4,9-17H2,1-2H3/p+2
InChIKeyWARFEGRZQXZDJF-UHFFFAOYSA-P
XLogP2.22
TPSA56.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium with MolForge

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Related Compounds

1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide
CID 14772822
1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone
CID 7060423
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
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium
CID 7371915
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 51062841
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
CID 2858267
3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
CID 6924402
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
CID 4022123

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium (CID 7060424) is 2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCn1c(N)[n+](CC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21.
What is the InChIKey of 2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium?
The InChIKey is WARFEGRZQXZDJF-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H36N4O/c1-3-27(4-2)9-10-28-21-7-5-6-8-22(21)29(24(28)26)17-23(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20,26H,3-4,9-17H2,1-2H3/p+2.
What are the key properties of 2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium?
2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium has a molecular weight of 410.61 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-adamantyl)-2-oxoethyl]-2-aminobenzimidazol-3-ium-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 7060424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).