[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

C35H47ClN3O8S+ — CID 160545356

IUPAC[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
SMILESCN(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
InChIInChI=1S/C19H28O8.C16H18N3S.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;/h10-13,16-17H,4-9H2,1-3H3,(H,20,21);5-10H,1-4H3;1H/q;+1;/t10-,11-,12+,13+,16-,17-,18-,19-;;/m1../s1
InChIKeyNLLMGNQBVWLFDC-SIHGRDMYSA-N
MW705.29 g/mol
LogP5.52
Rot. Bonds5

About [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

[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 160545356) has the molecular formula C35H47ClN3O8S+ and a molecular weight of 705.29 g/mol. Its IUPAC name is [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[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 CID160545356
Molecular FormulaC35H47ClN3O8S+
Molecular Weight705.29 g/mol
Exact Mass704.28
IUPAC Name[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
SMILESCN(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
InChIInChI=1S/C19H28O8.C16H18N3S.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;/h10-13,16-17H,4-9H2,1-3H3,(H,20,21);5-10H,1-4H3;1H/q;+1;/t10-,11-,12+,13+,16-,17-,18-,19-;;/m1../s1
InChIKeyNLLMGNQBVWLFDC-SIHGRDMYSA-N
XLogP5.52
TPSA119.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.29
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze [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 with MolForge

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Related Compounds

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
4-oxo-4-[[(1S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 59111513
4-oxo-4-[[(5R,9R,10R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 118070375
4-oxo-4-[[(13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 146160078
6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid
CID 11112405
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
[(1R,2R)-2-azanidylcyclohexyl]azanide;oxalic acid;bis(4-oxo-4-[[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid);platinum(2+)
CID 170453373
[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxopentanoate
CID 160727675
[(1S,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] 4-oxopentanoate
CID 58665197
[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate
CID 11092462
[(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] 3-phenylpropanoate
CID 127034124
[(1R,4S,5S,8R,9R,10S,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 162938095

Frequently Asked Questions

What is the IUPAC name of [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 [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 160545356) is [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 [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 [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.
What is the InChIKey of [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 NLLMGNQBVWLFDC-SIHGRDMYSA-N. The full InChI is InChI=1S/C19H28O8.C16H18N3S.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;/h10-13,16-17H,4-9H2,1-3H3,(H,20,21);5-10H,1-4H3;1H/q;+1;/t10-,11-,12+,13+,16-,17-,18-,19-;;/m1../s1.
What are the key properties of [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?
[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 705.29 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 160545356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).