5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride

C44H52Cl3N4O9S+ — CID 158996424

About 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride

5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride (PubChem CID 158996424) has the molecular formula C44H52Cl3N4O9S+ and a molecular weight of 919.34 g/mol. Its IUPAC name is 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride
• PubChem CID: 158996424
• Molecular Formula: C44H52Cl3N4O9S+
• Molecular Weight: 919.34 g/mol
• Exact Mass: 917.25
• IUPAC Name: 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride
• SMILES: CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.Cl.Oc1c(Cl)cc(Cl)c2cccnc12
• InChI: InChI=1S/C19H28O8.C16H18N3S.C9H5Cl2NO.ClH/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;/h10-13,16-17H,4-9H2,1-3H3,(H,20,21);5-10H,1-4H3;1-4,13H;1H/q;+1;;/t10-,11-,12+,13+,16-,17-,18-,19-;;;/m1.../s1
• InChIKey: HRPOLAYXXLYPQM-NEHAACCZSA-N
• XLogP: 8.77
• TPSA: 152.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.34
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride?

The IUPAC name of 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride (CID 158996424) is 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride.

What is the SMILES notation for 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride?

The canonical SMILES for 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride is CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.Cl.Oc1c(Cl)cc(Cl)c2cccnc12.

What is the InChIKey of 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride?

The InChIKey is HRPOLAYXXLYPQM-NEHAACCZSA-N. The full InChI is InChI=1S/C19H28O8.C16H18N3S.C9H5Cl2NO.ClH/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;/h10-13,16-17H,4-9H2,1-3H3,(H,20,21);5-10H,1-4H3;1-4,13H;1H/q;+1;;/t10-,11-,12+,13+,16-,17-,18-,19-;;;/m1.../s1.

What are the key properties of 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride?

5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride has a molecular weight of 919.34 g/mol, XLogP of 8.77, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dichloroquinolin-8-ol;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid;hydrochloride is sourced from PubChem (CID 158996424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).