[9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C50H62Cl2N5O9S2+ — CID 11564294

About [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 11564294) has the molecular formula C50H62Cl2N5O9S2+ and a molecular weight of 1012.11 g/mol. Its IUPAC name is [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• PubChem CID: 11564294
• Molecular Formula: C50H62Cl2N5O9S2+
• Molecular Weight: 1012.11 g/mol
• Exact Mass: 1010.34
• IUPAC Name: [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@H]4[C@@H](c5ccc(Cl)c(Cl)c5)C[C@@H]5CC[C@H]4N5C)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C50H61Cl2N5O9S2/c1-6-56(7-2)34-15-19-37-44(29-34)66-45-30-35(57(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-65-50(59)49-40(28-33-17-23-43(49)55(33)5)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,33,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/p+1/t33-,40+,43+,49-/m0/s1
• InChIKey: YTXXRXPLJHCYAH-NOVLEACXSA-O
• XLogP: 8.18
• TPSA: 178.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.11
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 11564294) is [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@H]4[C@@H](c5ccc(Cl)c(Cl)c5)C[C@@H]5CC[C@H]4N5C)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The InChIKey is YTXXRXPLJHCYAH-NOVLEACXSA-O. The full InChI is InChI=1S/C50H61Cl2N5O9S2/c1-6-56(7-2)34-15-19-37-44(29-34)66-45-30-35(57(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-65-50(59)49-40(28-33-17-23-43(49)55(33)5)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,33,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/p+1/t33-,40+,43+,49-/m0/s1.

What are the key properties of [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

[9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 1012.11 g/mol, XLogP of 8.18, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[[6-[2-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyethylamino]-6-oxohexyl]sulfamoyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 11564294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).