3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)

C25H36F12N4O8 — CID 10556996

IUPAC3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)
SMILESCC[NH2+][C@@H](C)C[NH2+][C@H](C[NH2+]CCC[NH3+])Cc1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H32N4.4C2HF3O2/c1-3-20-15(2)13-21-17(14-19-11-7-10-18)12-16-8-5-4-6-9-16;4*3-2(4,5)1(6)7/h4-6,8-9,15,17,19-21H,3,7,10-14,18H2,1-2H3;4*(H,6,7)/t15-,17-;;;;/m0..../s1
InChIKeyZJZOZLFLMALZFJ-FPLXQJAHSA-N
MW748.56 g/mol
LogP-5.48
Rot. Bonds12

About 3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)

3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate) (PubChem CID 10556996) has the molecular formula C25H36F12N4O8 and a molecular weight of 748.56 g/mol. Its IUPAC name is 3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)
PubChem CID10556996
Molecular FormulaC25H36F12N4O8
Molecular Weight748.56 g/mol
Exact Mass748.23
IUPAC Name3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)
SMILESCC[NH2+][C@@H](C)C[NH2+][C@H](C[NH2+]CCC[NH3+])Cc1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H32N4.4C2HF3O2/c1-3-20-15(2)13-21-17(14-19-11-7-10-18)12-16-8-5-4-6-9-16;4*3-2(4,5)1(6)7/h4-6,8-9,15,17,19-21H,3,7,10-14,18H2,1-2H3;4*(H,6,7)/t15-,17-;;;;/m0..../s1
InChIKeyZJZOZLFLMALZFJ-FPLXQJAHSA-N
XLogP-5.48
TPSA237.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.56
LogP ≤ 5-5.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)?
The IUPAC name of 3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate) (CID 10556996) is 3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate).
What is the SMILES notation for 3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)?
The canonical SMILES for 3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate) is CC[NH2+][C@@H](C)C[NH2+][C@H](C[NH2+]CCC[NH3+])Cc1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)?
The InChIKey is ZJZOZLFLMALZFJ-FPLXQJAHSA-N. The full InChI is InChI=1S/C17H32N4.4C2HF3O2/c1-3-20-15(2)13-21-17(14-19-11-7-10-18)12-16-8-5-4-6-9-16;4*3-2(4,5)1(6)7/h4-6,8-9,15,17,19-21H,3,7,10-14,18H2,1-2H3;4*(H,6,7)/t15-,17-;;;;/m0..../s1.
What are the key properties of 3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate)?
3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate) has a molecular weight of 748.56 g/mol, XLogP of -5.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumylpropyl-[(2S)-2-[[(2S)-2-(ethylazaniumyl)propyl]azaniumyl]-3-phenylpropyl]azanium;tetrakis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10556996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).