N,N,N',N',1,9-hexamethylphenothiazine-3,7-diamine | C18H22N3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XEIA
FormulaC18H22N3S
IUPAC InChI Key
ODOZUYIRWDXNLO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H24N3S/c1-11-7-13(20(3)4)9-15-17(11)19-18-12(2)8-14(21(5)6)10-16(18)22-15/h7-10,15-16H,1-6H3
IUPAC Name
Common NameN,N,N',N',1,9-hexamethylphenothiazine-3,7-diamine
Canonical SMILES (Daylight)
CC1=CC(=C[C@@H]2C1=[N]=C1[C@H](S2)C=C(C=C1C)N(C)C)N(C)C
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID363375
ChemSpider ID19681630
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Data

Current Processing StateCompleted
Total Processing Time15:04:10 (hh:mm:ss)

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