bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride

C30H32Cl4N6S2Zn — CID 11456928

IUPACbis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride
SMILESCc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N.Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N.Cl[Zn]Cl.[Cl-].[Cl-]
InChIInChI=1S/2C15H15N3S.4ClH.Zn/c2*1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;;;;;/h2*4-8,16H,1-3H3;4*1H;/q;;;;;;+2/p-2
InChIKeyDAQXTSXITPUGRG-UHFFFAOYSA-L
MW747.96 g/mol
LogP0.03
Rot. Bonds

About bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride

bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride (PubChem CID 11456928) has the molecular formula C30H32Cl4N6S2Zn and a molecular weight of 747.96 g/mol. Its IUPAC name is bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride.

Molecular Properties

Compound Namebis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride
PubChem CID11456928
Molecular FormulaC30H32Cl4N6S2Zn
Molecular Weight747.96 g/mol
Exact Mass744.02
IUPAC Namebis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride
SMILESCc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N.Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N.Cl[Zn]Cl.[Cl-].[Cl-]
InChIInChI=1S/2C15H15N3S.4ClH.Zn/c2*1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;;;;;/h2*4-8,16H,1-3H3;4*1H;/q;;;;;;+2/p-2
InChIKeyDAQXTSXITPUGRG-UHFFFAOYSA-L
XLogP0.03
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.96
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride?
The IUPAC name of bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride (CID 11456928) is bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride.
What is the SMILES notation for bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride?
The canonical SMILES for bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride is Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N.Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N.Cl[Zn]Cl.[Cl-].[Cl-].
What is the InChIKey of bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride?
The InChIKey is DAQXTSXITPUGRG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H15N3S.4ClH.Zn/c2*1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;;;;;/h2*4-8,16H,1-3H3;4*1H;/q;;;;;;+2/p-2.
What are the key properties of bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride?
bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride has a molecular weight of 747.96 g/mol, XLogP of 0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium);dichlorozinc;dichloride is sourced from PubChem (CID 11456928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).