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

C54H64Cl2N9O6S3+ — CID 157184472

IUPAC2-[(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
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O=C1OC([C@@H](O)CO)C(O)=C1O.[Cl-].[Cl-].[H+]
InChIInChI=1S/C16H19N3S.2C16H18N3S.C6H8O6.2ClH/c3*1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;7-1-2(8)5-3(9)4(10)6(11)12-5;;/h5-10,17H,1-4H3;2*5-10H,1-4H3;2,5,7-10H,1H2;2*1H/q;2*+1;;;/p-1/t;;;2-,5?;;/m...0../s1
InChIKeyOHFONGMZWQGILT-LQPHGSNBSA-M
MW1102.27 g/mol
LogP1.74
Rot. Bonds6

About 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

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 (PubChem CID 157184472) has the molecular formula C54H64Cl2N9O6S3+ and a molecular weight of 1102.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID157184472
Molecular FormulaC54H64Cl2N9O6S3+
Molecular Weight1102.27 g/mol
Exact Mass1100.35
IUPAC Name2-[(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
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O=C1OC([C@@H](O)CO)C(O)=C1O.[Cl-].[Cl-].[H+]
InChIInChI=1S/C16H19N3S.2C16H18N3S.C6H8O6.2ClH/c3*1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;7-1-2(8)5-3(9)4(10)6(11)12-5;;/h5-10,17H,1-4H3;2*5-10H,1-4H3;2,5,7-10H,1H2;2*1H/q;2*+1;;;/p-1/t;;;2-,5?;;/m...0../s1
InChIKeyOHFONGMZWQGILT-LQPHGSNBSA-M
XLogP1.74
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.27
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
CID 159676609
[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
CID 2753311
[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 101465375
[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 171469979
[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-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 23104930
ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
CID 59459696
(7-aminophenothiazin-3-ylidene)-dimethylazanium chloride
CID 13735
CID 175868978
CID 175868978
[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-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide
CID 66563440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O=C1OC([C@@H](O)CO)C(O)=C1O.[Cl-].[Cl-].[H+].
What is the InChIKey of 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?
The InChIKey is OHFONGMZWQGILT-LQPHGSNBSA-M. The full InChI is InChI=1S/C16H19N3S.2C16H18N3S.C6H8O6.2ClH/c3*1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;7-1-2(8)5-3(9)4(10)6(11)12-5;;/h5-10,17H,1-4H3;2*5-10H,1-4H3;2,5,7-10H,1H2;2*1H/q;2*+1;;;/p-1/t;;;2-,5?;;/m...0../s1.
What are the key properties of 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?
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 has a molecular weight of 1102.27 g/mol, XLogP of 1.74, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157184472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).