lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride

C66H76ClF6LiN8O13 — CID 158433029

About lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride

lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride (PubChem CID 158433029) has the molecular formula C66H76ClF6LiN8O13 and a molecular weight of 1345.76 g/mol. Its IUPAC name is lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride.

Molecular Properties

• Compound Name: lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride
• PubChem CID: 158433029
• Molecular Formula: C66H76ClF6LiN8O13
• Molecular Weight: 1345.76 g/mol
• Exact Mass: 1344.53
• IUPAC Name: lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride
• SMILES: COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-].COc1cc(OC2CC[NH2+]CC2)ccc1[N+](=O)[O-].O=C([O-])CCN1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1.[Cl-].[Li+]
• InChI: InChI=1S/C33H37F3N4O6.C21H23F3N2O3.C12H16N2O4.ClH.Li/c1-44-31-22-29(10-11-30(31)40(42)43)46-28-12-16-39(17-13-28)32(41)14-15-37-18-20-38(21-19-37)26-6-8-27(9-7-26)45-23-24-2-4-25(5-3-24)33(34,35)36;22-21(23,24)17-3-1-16(2-4-17)15-29-19-7-5-18(6-8-19)26-13-11-25(12-14-26)10-9-20(27)28;1-17-12-8-10(2-3-11(12)14(15)16)18-9-4-6-13-7-5-9;;/h2-11,22,28H,12-21,23H2,1H3;1-8H,9-15H2,(H,27,28);2-3,8-9,13H,4-7H2,1H3;1H;/q;;;;+1/p-1
• InChIKey: BSCLSDXQTCQGOV-UHFFFAOYSA-M
• XLogP: 3.05
• TPSA: 231.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1345.76
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride?

The IUPAC name of lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride (CID 158433029) is lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride.

What is the SMILES notation for lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride?

The canonical SMILES for lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride is COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-].COc1cc(OC2CC[NH2+]CC2)ccc1[N+](=O)[O-].O=C([O-])CCN1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1.[Cl-].[Li+].

What is the InChIKey of lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride?

The InChIKey is BSCLSDXQTCQGOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H37F3N4O6.C21H23F3N2O3.C12H16N2O4.ClH.Li/c1-44-31-22-29(10-11-30(31)40(42)43)46-28-12-16-39(17-13-28)32(41)14-15-37-18-20-38(21-19-37)26-6-8-27(9-7-26)45-23-24-2-4-25(5-3-24)33(34,35)36;22-21(23,24)17-3-1-16(2-4-17)15-29-19-7-5-18(6-8-19)26-13-11-25(12-14-26)10-9-20(27)28;1-17-12-8-10(2-3-11(12)14(15)16)18-9-4-6-13-7-5-9;;/h2-11,22,28H,12-21,23H2,1H3;1-8H,9-15H2,(H,27,28);2-3,8-9,13H,4-7H2,1H3;1H;/q;;;;+1/p-1.

What are the key properties of lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride?

lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride has a molecular weight of 1345.76 g/mol, XLogP of 3.05, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-(3-methoxy-4-nitrophenoxy)piperidin-1-ium;1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one;3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propanoate;chloride is sourced from PubChem (CID 158433029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).