2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate

C18H26ClF3N4O4 — CID 162320354

About 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate

2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate (PubChem CID 162320354) has the molecular formula C18H26ClF3N4O4 and a molecular weight of 454.88 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate
• PubChem CID: 162320354
• Molecular Formula: C18H26ClF3N4O4
• Molecular Weight: 454.88 g/mol
• Exact Mass: 454.16
• IUPAC Name: 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate
• SMILES: CCn1c(CN)[n+](CC)c2cc(N(CCO)CCO)c(Cl)cc21.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C16H26ClN4O2.C2HF3O2/c1-3-20-14-9-12(17)13(19(5-7-22)6-8-23)10-15(14)21(4-2)16(20)11-18;3-2(4,5)1(6)7/h9-10,22-23H,3-8,11,18H2,1-2H3;(H,6,7)/q+1;/p-1
• InChIKey: VRTRCSWZBGMWRI-UHFFFAOYSA-M
• XLogP: 0.17
• TPSA: 118.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.88
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate?

The IUPAC name of 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate (CID 162320354) is 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate is CCn1c(CN)[n+](CC)c2cc(N(CCO)CCO)c(Cl)cc21.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate?

The InChIKey is VRTRCSWZBGMWRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26ClN4O2.C2HF3O2/c1-3-20-14-9-12(17)13(19(5-7-22)6-8-23)10-15(14)21(4-2)16(20)11-18;3-2(4,5)1(6)7/h9-10,22-23H,3-8,11,18H2,1-2H3;(H,6,7)/q+1;/p-1.

What are the key properties of 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate?

2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate has a molecular weight of 454.88 g/mol, XLogP of 0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(aminomethyl)-6-chloro-1,3-diethylbenzimidazol-3-ium-5-yl]-(2-hydroxyethyl)amino]ethanol;2,2,2-trifluoroacetate is sourced from PubChem (CID 162320354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).