1,3,5-tris(propan-2-yl)-2,4-bis[(propan-2-yl)imino]-6-[N-(propan-2-yl)thiophene-2-amido]-2,3,4,5-tetrahydro-1,3,5-triazin-1-ium; tetrachlorodihydridoironuide

• ChemBase ID: 83281
• Molecular Formular: C26H45Cl4FeN6OS
• Molecular Mass: 687.3971
• Monoisotopic Mass: 685.14790431
• SMILES: [n+]1(c(N(C(=O)c2cccs2)C(C)C)n(C(C)C)/c(=N/C(C)C)/n(/c/1=N\C(C)C)C(C)C)C(C)C.[Fe-](Cl)(Cl)(Cl)Cl
• Canonical SMILES: Cl[Fe-](Cl)(Cl)Cl.CC(/N=c\1/n(C(C)C)c(N(C(=O)c2cccs2)C(C)C)[n+](/c(=N/C(C)C)/n1C(C)C)C(C)C)C
• InChI: InChI=1S/C26H45N6OS.4ClH.Fe/c1-16(2)27-24-30(19(7)8)25(28-17(3)4)32(21(11)12)26(31(24)20(9)10)29(18(5)6)23(33)22-14-13-15-34-22;;;;;/h13-21H,1-12H3;4*1H;/q+1;;;;;+3/p-4
• InChIKey: ZTDPOIAKMRJXPZ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tris(propan-2-yl)-2,4-bis[(propan-2-yl)imino]-6-[N-(propan-2-yl)thiophene-2-amido]-2,3,4,5-tetrahydro-1,3,5-triazin-1-ium; tetrachlorodihydridoironuide
• IUPAC Traditional name: 1,3,5-triisopropyl-2,4-bis(isopropylimino)-6-(N-isopropylthiophene-2-amido)-1,3,5-triazin-1-ium; tetrachlorodihydridoironuide
• Synonyms: 1,3,5-(Triisopropyl)-4,5-diisopropylimino-2-(thien-2-ylcarboxamido-N-isopropyl)-1,3,5-triazoline tetrachloroferrate

Database IDs

• MDL Number: MFCD00151562
• PubChem SID: 162070400
• PubChem CID: 2779999

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2580822
• LogD (pH = 7.4): 3.299297
• Log P: 3.299849
• Molar Refractivity: 154.4209 cm^3
• Polarizability: 54.51491 Å^3
• Polar Surface Area: 54.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false