dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride

C40H52Cl2N4O4S2 — CID 139062866

IUPACdimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride
SMILESC[C@@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C.C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C.O=C(O)CCCCC(=O)O.[Cl-].[Cl-]
InChIInChI=1S/2C17H20N2S.C6H10O4.2ClH/c2*1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;7-5(8)3-1-2-4-6(9)10;;/h2*4-11,13H,12H2,1-3H3;1-4H2,(H,7,8)(H,9,10);2*1H/t2*13-;;;/m10.../s1
InChIKeyBKYCNPIGRHOZIO-DVJSGNNJSA-N
MW787.92 g/mol
LogP0.37
Rot. Bonds11

About dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride

dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride (PubChem CID 139062866) has the molecular formula C40H52Cl2N4O4S2 and a molecular weight of 787.92 g/mol. Its IUPAC name is dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride.

Molecular Properties

Compound Namedimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride
PubChem CID139062866
Molecular FormulaC40H52Cl2N4O4S2
Molecular Weight787.92 g/mol
Exact Mass786.28
IUPAC Namedimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride
SMILESC[C@@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C.C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C.O=C(O)CCCCC(=O)O.[Cl-].[Cl-]
InChIInChI=1S/2C17H20N2S.C6H10O4.2ClH/c2*1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;7-5(8)3-1-2-4-6(9)10;;/h2*4-11,13H,12H2,1-3H3;1-4H2,(H,7,8)(H,9,10);2*1H/t2*13-;;;/m10.../s1
InChIKeyBKYCNPIGRHOZIO-DVJSGNNJSA-N
XLogP0.37
TPSA89.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500787.92
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride?
The IUPAC name of dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride (CID 139062866) is dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride.
What is the SMILES notation for dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride?
The canonical SMILES for dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride is C[C@@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C.C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C.O=C(O)CCCCC(=O)O.[Cl-].[Cl-].
What is the InChIKey of dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride?
The InChIKey is BKYCNPIGRHOZIO-DVJSGNNJSA-N. The full InChI is InChI=1S/2C17H20N2S.C6H10O4.2ClH/c2*1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;7-5(8)3-1-2-4-6(9)10;;/h2*4-11,13H,12H2,1-3H3;1-4H2,(H,7,8)(H,9,10);2*1H/t2*13-;;;/m10.../s1.
What are the key properties of dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride?
dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride has a molecular weight of 787.92 g/mol, XLogP of 0.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride is sourced from PubChem (CID 139062866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).