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

C50H58ClN9OS3 — CID 158285711

IUPAC1-[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
SMILESCC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]
InChIInChI=1S/C18H21N3OS.C16H19N3S.C16H18N3S.ClH/c1-12(22)21-15-8-6-13(19(2)3)10-17(15)23-18-11-14(20(4)5)7-9-16(18)21;2*1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h6-11H,1-5H3;5-10,17H,1-4H3;5-10H,1-4H3;1H/q;;+1;/p-1
InChIKeyPIOQZQNYWMPDEK-UHFFFAOYSA-M
MW932.73 g/mol
LogP7.50
Rot. Bonds5

About 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

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 (PubChem CID 158285711) has the molecular formula C50H58ClN9OS3 and a molecular weight of 932.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158285711
Molecular FormulaC50H58ClN9OS3
Molecular Weight932.73 g/mol
Exact Mass931.36
IUPAC Name1-[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
SMILESCC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]
InChIInChI=1S/C18H21N3OS.C16H19N3S.C16H18N3S.ClH/c1-12(22)21-15-8-6-13(19(2)3)10-17(15)23-18-11-14(20(4)5)7-9-16(18)21;2*1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h6-11H,1-5H3;5-10,17H,1-4H3;5-10H,1-4H3;1H/q;;+1;/p-1
InChIKeyPIOQZQNYWMPDEK-UHFFFAOYSA-M
XLogP7.50
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.73
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
CID 159676609
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
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
[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
CID 2753311
[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 171469979
N-[10-acetyl-7-(dimethylamino)phenothiazin-3-yl]-N-methylacetamide
CID 15918618
[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 101465375
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane
CID 165038110
(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
[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride
CID 146159355
ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
CID 59459696

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-].
What is the InChIKey of 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?
The InChIKey is PIOQZQNYWMPDEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N3OS.C16H19N3S.C16H18N3S.ClH/c1-12(22)21-15-8-6-13(19(2)3)10-17(15)23-18-11-14(20(4)5)7-9-16(18)21;2*1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h6-11H,1-5H3;5-10,17H,1-4H3;5-10H,1-4H3;1H/q;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 932.73 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158285711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).