[9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C39H42N5O8S2+ — CID 46869344

About [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 46869344) has the molecular formula C39H42N5O8S2+ and a molecular weight of 772.93 g/mol. Its IUPAC name is [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 46869344
• Molecular Formula: C39H42N5O8S2+
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.25
• IUPAC Name: [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: C[N+]1(CCNC(=O)Nc2cccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12
• InChI: InChI=1S/C39H41N5O8S2/c1-44(27-18-24(19-28(44)36-35(27)52-36)51-37(48)39(50,31-7-3-15-53-31)32-8-4-16-54-32)14-13-41-38(49)42-23-6-2-5-22(17-23)20-40-21-30(46)25-9-11-29(45)34-26(25)10-12-33(47)43-34/h2-12,15-17,24,27-28,30,35-36,40,46,50H,13-14,18-21H2,1H3,(H3-,41,42,43,45,47,49)/p+1/t24?,27?,28?,30-,35?,36?,44?/m0/s1
• InChIKey: YJTBJGQQGRYTMA-QMAHYBNUSA-O
• XLogP: 3.91
• TPSA: 185.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 46869344) is [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is C[N+]1(CCNC(=O)Nc2cccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12.

What is the InChIKey of [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is YJTBJGQQGRYTMA-QMAHYBNUSA-O. The full InChI is InChI=1S/C39H41N5O8S2/c1-44(27-18-24(19-28(44)36-35(27)52-36)51-37(48)39(50,31-7-3-15-53-31)32-8-4-16-54-32)14-13-41-38(49)42-23-6-2-5-22(17-23)20-40-21-30(46)25-9-11-29(45)34-26(25)10-12-33(47)43-34/h2-12,15-17,24,27-28,30,35-36,40,46,50H,13-14,18-21H2,1H3,(H3-,41,42,43,45,47,49)/p+1/t24?,27?,28?,30-,35?,36?,44?/m0/s1.

What are the key properties of [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 772.93 g/mol, XLogP of 3.91, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-[[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]ethyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 46869344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).