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

C41H45BrN5O6+ — CID 66596976

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

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 66596976) has the molecular formula C41H45BrN5O6+ and a molecular weight of 783.74 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate
• PubChem CID: 66596976
• Molecular Formula: C41H45BrN5O6+
• Molecular Weight: 783.74 g/mol
• Exact Mass: 782.25
• IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate
• SMILES: C[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)c(Br)c3)ccc2-c2ccccc2)CC1
• InChI: InChI=1S/C41H44BrN5O6/c1-47(2)20-18-30(19-21-47)53-41(52)45-35-22-26(8-12-31(35)27-6-4-3-5-7-27)9-16-38(50)44-29-11-10-28(34(42)23-29)24-43-25-37(49)32-13-15-36(48)40-33(32)14-17-39(51)46-40/h3-8,10-15,17,22-23,30,37,43,49H,9,16,18-21,24-25H2,1-2H3,(H3-,44,45,46,48,50,51,52)/p+1/t37-/m0/s1
• InChIKey: RWQQDWNZENOKAQ-QNGWXLTQSA-O
• XLogP: 6.84
• TPSA: 152.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.74
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate (CID 66596976) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate.

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

The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate is C[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)c(Br)c3)ccc2-c2ccccc2)CC1.

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

The InChIKey is RWQQDWNZENOKAQ-QNGWXLTQSA-O. The full InChI is InChI=1S/C41H44BrN5O6/c1-47(2)20-18-30(19-21-47)53-41(52)45-35-22-26(8-12-31(35)27-6-4-3-5-7-27)9-16-38(50)44-29-11-10-28(34(42)23-29)24-43-25-37(49)32-13-15-36(48)40-33(32)14-17-39(51)46-40/h3-8,10-15,17,22-23,30,37,43,49H,9,16,18-21,24-25H2,1-2H3,(H3-,44,45,46,48,50,51,52)/p+1/t37-/m0/s1.

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

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 783.74 g/mol, XLogP of 6.84, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 66596976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).