4-[(1E)-3-[(2Z)-3-hexyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]prop-1-en-1-yl]-1-methylquinolin-1-ium iodide

• ChemBase ID: 169969
• Molecular Formular: C26H29IN2S
• Molecular Mass: 528.49133
• Monoisotopic Mass: 528.10961794
• SMILES: c1ccc2c(c1)n(/c(=C/C=C/c1cc[n+](c3c1cccc3)C)/s2)CCCCCC.[I-]
• Canonical SMILES: CCCCCCn1/c(=C/C=C/c2cc[n+](c3c2cccc3)C)/sc2c1cccc2.[I-]
• InChI: InChI=1S/C26H29N2S.HI/c1-3-4-5-10-19-28-24-15-8-9-16-25(24)29-26(28)17-11-12-21-18-20-27(2)23-14-7-6-13-22(21)23;/h6-9,11-18,20H,3-5,10,19H2,1-2H3;1H/q+1;/p-1
• InChIKey: OWSQSKXVQRAHFT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-3-[(2Z)-3-hexyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]prop-1-en-1-yl]-1-methylquinolin-1-ium iodide
• IUPAC Traditional name: 4-[(1E)-3-[(2Z)-3-hexyl-1,3-benzothiazol-2-ylidene]prop-1-en-1-yl]-1-methylquinolin-1-ium iodide
• Synonyms: 4-[3-(3-Hexyl-2(3H)-benzothiazolylidene)-1-propen-1-yl]-1-methyl-quinolinium Iodide

Database IDs

• PubChem SID: 162264101
• PubChem CID: 71317237

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.370435
• LogD (pH = 7.4): 3.370435
• Log P: 3.370435
• Molar Refractivity: 139.5914 cm^3
• Polarizability: 50.177372 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false