2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate)

C26H34F6N2O6 — CID 135351325

About 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate)

2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 135351325) has the molecular formula C26H34F6N2O6 and a molecular weight of 584.55 g/mol. Its IUPAC name is 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 135351325
• Molecular Formula: C26H34F6N2O6
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.23
• IUPAC Name: 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate)
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1[NH2+]C1CCC([NH2+]CCC(=O)O)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C22H32N2O2.2C2HF3O2/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)24-19-10-8-18(9-11-19)23-13-12-22(25)26;2*3-2(4,5)1(6)7/h3-7,14,18-21,23-24H,2,8-13,15H2,1H3,(H,25,26);2*(H,6,7)/b17-14+;;/t18?,19?,20-,21+;;/m0../s1
• InChIKey: XAYPSPZQXDPDQQ-UFKJTDAFSA-N
• XLogP: 0.38
• TPSA: 150.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate) (CID 135351325) is 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1[NH2+]C1CCC([NH2+]CCC(=O)O)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is XAYPSPZQXDPDQQ-UFKJTDAFSA-N. The full InChI is InChI=1S/C22H32N2O2.2C2HF3O2/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)24-19-10-8-18(9-11-19)23-13-12-22(25)26;2*3-2(4,5)1(6)7/h3-7,14,18-21,23-24H,2,8-13,15H2,1H3,(H,25,26);2*(H,6,7)/b17-14+;;/t18?,19?,20-,21+;;/m0../s1.

What are the key properties of 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate)?

2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 584.55 g/mol, XLogP of 0.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxyethyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]azaniumyl]cyclohexyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 135351325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).