(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate

C44H48F3N5O8 — CID 66597351

About (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 66597351) has the molecular formula C44H48F3N5O8 and a molecular weight of 831.89 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
• PubChem CID: 66597351
• Molecular Formula: C44H48F3N5O8
• Molecular Weight: 831.89 g/mol
• Exact Mass: 831.35
• IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
• SMILES: C[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C42H47N5O6.C2HF3O2/c1-47(2)24-21-32(22-25-47)53-42(52)45-36-26-29(10-14-33(36)30-6-4-3-5-7-30)11-18-39(50)44-31-12-8-28(9-13-31)20-23-43-27-38(49)34-15-17-37(48)41-35(34)16-19-40(51)46-41;3-2(4,5)1(6)7/h3-10,12-17,19,26,32,38,43,49H,11,18,20-25,27H2,1-2H3,(H3-,44,45,46,48,50,51,52);(H,6,7)/t38-;/m0./s1
• InChIKey: KIVMUGDEZWKFGG-KYYDUREMSA-N
• XLogP: 5.42
• TPSA: 192.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.89
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate (CID 66597351) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate.

What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate is C[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1.O=C([O-])C(F)(F)F.

What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

The InChIKey is KIVMUGDEZWKFGG-KYYDUREMSA-N. The full InChI is InChI=1S/C42H47N5O6.C2HF3O2/c1-47(2)24-21-32(22-25-47)53-42(52)45-36-26-29(10-14-33(36)30-6-4-3-5-7-30)11-18-39(50)44-31-12-8-28(9-13-31)20-23-43-27-38(49)34-15-17-37(48)41-35(34)16-19-40(51)46-41;3-2(4,5)1(6)7/h3-10,12-17,19,26,32,38,43,49H,11,18,20-25,27H2,1-2H3,(H3-,44,45,46,48,50,51,52);(H,6,7)/t38-;/m0./s1.

What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate?

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 831.89 g/mol, XLogP of 5.42, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 66597351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).