1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride

C34H39ClN6OS2 — CID 159676609

IUPAC1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
SMILESCC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]
InChIInChI=1S/C18H21N3OS.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;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;5-10H,1-4H3;1H/q;+1;/p-1
InChIKeyBEXPPBQUTRKAGA-UHFFFAOYSA-M
MW647.31 g/mol
LogP3.47
Rot. Bonds3

About 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride

1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride (PubChem CID 159676609) has the molecular formula C34H39ClN6OS2 and a molecular weight of 647.31 g/mol. Its IUPAC name is 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride.

Molecular Properties

Compound Name1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
PubChem CID159676609
Molecular FormulaC34H39ClN6OS2
Molecular Weight647.31 g/mol
Exact Mass646.23
IUPAC Name1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
SMILESCC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]
InChIInChI=1S/C18H21N3OS.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;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;5-10H,1-4H3;1H/q;+1;/p-1
InChIKeyBEXPPBQUTRKAGA-UHFFFAOYSA-M
XLogP3.47
TPSA45.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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;3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine;chloride
CID 158285711
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
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
N-[10-acetyl-7-(dimethylamino)phenothiazin-3-yl]-N-methylacetamide
CID 15918618
[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 101465375
(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
ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
CID 59459696
[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride
CID 146159355
[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride
CID 24782964

Frequently Asked Questions

What is the IUPAC name of 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride?
The IUPAC name of 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride (CID 159676609) is 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride.
What is the SMILES notation for 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride?
The canonical SMILES for 1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride is CC(=O)N1c2ccc(N(C)C)cc2Sc2cc(N(C)C)ccc21.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;chloride?
The InChIKey is BEXPPBQUTRKAGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N3OS.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;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;5-10H,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;chloride?
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride has a molecular weight of 647.31 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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;chloride is sourced from PubChem (CID 159676609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).