1-(3-chloroprop-2-en-1-yl)-1,3,5,7-tetraazatricyclo[3.3.1.13,7]decan-1-ium chloride

• ChemBase ID: 129208
• Molecular Formular: C9H16Cl2N4
• Molecular Mass: 251.15614
• Monoisotopic Mass: 250.07520189
• SMILES: [Cl-].Cl/C=C/C[N+]12CN3CN(CN(C1)C3)C2
• Canonical SMILES: Cl/C=C/C[N+]12CN3CN(C2)CN(C1)C3.[Cl-]
• InChI: InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1
• InChIKey: UKHVLWKBNNSRRR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloroprop-2-en-1-yl)-1,3,5,7-tetraazatricyclo[3.3.1.1^3,^7]decan-1-ium chloride
• IUPAC Traditional name: 1-(3-chloroprop-2-en-1-yl)-1,3,5,7-tetraazatricyclo[3.3.1.1^3,^7]decan-1-ium chloride
• Synonyms: Quaternium-15

Database IDs

• CAS Number: 4080-31-3
• PubChem SID: 162223505
• PubChem CID: 6433396; 6435993
• Chemspider ID: 4940676
• Unique Ingredient Identifier: E40U03LEM0
• Wikipedia Title: Quaternium-15

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.728562
• LogD (pH = 7.4): -2.7218418
• Log P: -2.7217555
• Molar Refractivity: 66.8733 cm^3
• Polarizability: 22.75715 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Risk Statements: R11 R22
• Safety Statements: S16 S36