N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate

C25H40F3N4O6P — CID 159731860

IUPACN-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate
SMILESCC[n+]1c(CN)n(C[C@H](C)O)c2cc(OCCN(CP(C)(C)=O)C(=O)CC(C)C)ccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H40N4O4P.C2HF3O2/c1-7-26-20-9-8-19(13-21(20)27(15-18(4)28)22(26)14-24)31-11-10-25(16-32(5,6)30)23(29)12-17(2)3;3-2(4,5)1(6)7/h8-9,13,17-18,28H,7,10-12,14-16,24H2,1-6H3;(H,6,7)/q+1;/p-1/t18-;/m0./s1
InChIKeyRVIZVFJQMSWHLW-FERBBOLQSA-M
MW580.59 g/mol
LogP1.92
Rot. Bonds12

About N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate

N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate (PubChem CID 159731860) has the molecular formula C25H40F3N4O6P and a molecular weight of 580.59 g/mol. Its IUPAC name is N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate
PubChem CID159731860
Molecular FormulaC25H40F3N4O6P
Molecular Weight580.59 g/mol
Exact Mass580.26
IUPAC NameN-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate
SMILESCC[n+]1c(CN)n(C[C@H](C)O)c2cc(OCCN(CP(C)(C)=O)C(=O)CC(C)C)ccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H40N4O4P.C2HF3O2/c1-7-26-20-9-8-19(13-21(20)27(15-18(4)28)22(26)14-24)31-11-10-25(16-32(5,6)30)23(29)12-17(2)3;3-2(4,5)1(6)7/h8-9,13,17-18,28H,7,10-12,14-16,24H2,1-6H3;(H,6,7)/q+1;/p-1/t18-;/m0./s1
InChIKeyRVIZVFJQMSWHLW-FERBBOLQSA-M
XLogP1.92
TPSA141.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate (CID 159731860) is N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate is CC[n+]1c(CN)n(C[C@H](C)O)c2cc(OCCN(CP(C)(C)=O)C(=O)CC(C)C)ccc21.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate?
The InChIKey is RVIZVFJQMSWHLW-FERBBOLQSA-M. The full InChI is InChI=1S/C23H40N4O4P.C2HF3O2/c1-7-26-20-9-8-19(13-21(20)27(15-18(4)28)22(26)14-24)31-11-10-25(16-32(5,6)30)23(29)12-17(2)3;3-2(4,5)1(6)7/h8-9,13,17-18,28H,7,10-12,14-16,24H2,1-6H3;(H,6,7)/q+1;/p-1/t18-;/m0./s1.
What are the key properties of N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate?
N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate has a molecular weight of 580.59 g/mol, XLogP of 1.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 159731860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).