bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride

C96H99ClN16O11S6 — CID 160656583

IUPACbis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride
SMILESCC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.CC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.CC(=O)N1c2ccc([N+](=O)[O-])cc2Sc2cc([N+](=O)[O-])ccc21.CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1C2.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O=[N+]([O-])C1=CC2Sc3cc([N+](=O)[O-])ccc3CC2C=C1.[Cl-]
InChIInChI=1S/2C18H21N3OS.C17H20N2S.C16H18N3S.C14H9N3O5S.C13H10N2O4S.ClH/c2*1-12(22)21-15-8-6-13(19(2)3)10-17(15)23-18-11-14(20(4)5)7-9-16(18)21;1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-8(18)15-11-4-2-9(16(19)20)6-13(11)23-14-7-10(17(21)22)3-5-12(14)15;16-14(17)10-3-1-8-5-9-2-4-11(15(18)19)7-13(9)20-12(8)6-10;/h2*6-11H,1-5H3;5-8,10-11H,9H2,1-4H3;5-10H,1-4H3;2-7H,1H3;1-4,6-8,12H,5H2;1H/q;;;+1;;;/p-1
InChIKeyAFHSBPUXEPQBPK-UHFFFAOYSA-M
MW1880.80 g/mol
LogP17.92
Rot. Bonds11

About bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride

bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride (PubChem CID 160656583) has the molecular formula C96H99ClN16O11S6 and a molecular weight of 1880.80 g/mol. Its IUPAC name is bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride.

Molecular Properties

Compound Namebis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride
PubChem CID160656583
Molecular FormulaC96H99ClN16O11S6
Molecular Weight1880.80 g/mol
Exact Mass1878.57
IUPAC Namebis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride
SMILESCC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.CC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.CC(=O)N1c2ccc([N+](=O)[O-])cc2Sc2cc([N+](=O)[O-])ccc21.CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1C2.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O=[N+]([O-])C1=CC2Sc3cc([N+](=O)[O-])ccc3CC2C=C1.[Cl-]
InChIInChI=1S/2C18H21N3OS.C17H20N2S.C16H18N3S.C14H9N3O5S.C13H10N2O4S.ClH/c2*1-12(22)21-15-8-6-13(19(2)3)10-17(15)23-18-11-14(20(4)5)7-9-16(18)21;1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-8(18)15-11-4-2-9(16(19)20)6-13(11)23-14-7-10(17(21)22)3-5-12(14)15;16-14(17)10-3-1-8-5-9-2-4-11(15(18)19)7-13(9)20-12(8)6-10;/h2*6-11H,1-5H3;5-8,10-11H,9H2,1-4H3;5-10H,1-4H3;2-7H,1H3;1-4,6-8,12H,5H2;1H/q;;;+1;;;/p-1
InChIKeyAFHSBPUXEPQBPK-UHFFFAOYSA-M
XLogP17.92
TPSA272.07 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001880.80
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride with MolForge

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Related Compounds

1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
CID 159676609
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;chloride
CID 158285711
2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis([7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium);hydron;3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;dichloride
CID 157184472
[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
CID 2753311
[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 171469979
[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 101465375
[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
(7-aminophenothiazin-3-ylidene)-dimethylazanium chloride
CID 13735
[7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride
CID 159118254
3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
CID 59611981
N,N-dimethyl-7-nitro-9H-fluoren-2-amine
CID 3762473
[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 23104930

Frequently Asked Questions

What is the IUPAC name of bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride?
The IUPAC name of bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride (CID 160656583) is bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride.
What is the SMILES notation for bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride?
The canonical SMILES for bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride is CC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.CC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.CC(=O)N1c2ccc([N+](=O)[O-])cc2Sc2cc([N+](=O)[O-])ccc21.CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1C2.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O=[N+]([O-])C1=CC2Sc3cc([N+](=O)[O-])ccc3CC2C=C1.[Cl-].
What is the InChIKey of bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride?
The InChIKey is AFHSBPUXEPQBPK-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H21N3OS.C17H20N2S.C16H18N3S.C14H9N3O5S.C13H10N2O4S.ClH/c2*1-12(22)21-15-8-6-13(19(2)3)10-17(15)23-18-11-14(20(4)5)7-9-16(18)21;1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-8(18)15-11-4-2-9(16(19)20)6-13(11)23-14-7-10(17(21)22)3-5-12(14)15;16-14(17)10-3-1-8-5-9-2-4-11(15(18)19)7-13(9)20-12(8)6-10;/h2*6-11H,1-5H3;5-8,10-11H,9H2,1-4H3;5-10H,1-4H3;2-7H,1H3;1-4,6-8,12H,5H2;1H/q;;;+1;;;/p-1.
What are the key properties of bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride?
bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride has a molecular weight of 1880.80 g/mol, XLogP of 17.92, 11 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone);[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;3,6-dinitro-9,9a-dihydro-4aH-thioxanthene;1-(3,7-dinitrophenothiazin-10-yl)ethanone;3-N,3-N,6-N,6-N-tetramethyl-9H-thioxanthene-3,6-diamine;chloride is sourced from PubChem (CID 160656583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).