1,4,7,10,13,16-hexamethyl-1,4,7,10,13,16-hexaazacyclooctadecane

• ChemBase ID: 146655
• Molecular Formular: C18H42N6
• Molecular Mass: 342.56628
• Monoisotopic Mass: 342.34709537
• SMILES: CN1CCN(CCN(CCN(CCN(CCN(CC1)C)C)C)C)C
• Canonical SMILES: CN1CCN(C)CCN(C)CCN(CCN(CCN(CC1)C)C)C
• InChI: InChI=1S/C18H42N6/c1-19-7-9-20(2)11-13-22(4)15-17-24(6)18-16-23(5)14-12-21(3)10-8-19/h7-18H2,1-6H3
• InChIKey: KVXKXUJAIKWPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10,13,16-hexamethyl-1,4,7,10,13,16-hexaazacyclooctadecane
• IUPAC Traditional name: 1,4,7,10,13,16-hexamethyl-1,4,7,10,13,16-hexaazacyclooctadecane
• Synonyms: Hexamethylhexacyclen; 1,4,7,10,13,16-Hexamethyl-1,4,7,10,13,16-hexaazacyclooctadecane; 六甲基六环烯; 1,4,7,10,13,16-六甲基-1,4,7,10,13,16-六氮杂环十八烷

Database IDs

• CAS Number: 79676-97-4
• MDL Number: MFCD00075430
• Beilstein Number: 4315531
• PubChem SID: 162240848; 24874609
• PubChem CID: 4437228

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -8.903215
• LogD (pH = 7.4): -4.5864716
• Log P: 0.11186714
• Molar Refractivity: 108.1146 cm^3
• Polarizability: 42.35642 Å^3
• Polar Surface Area: 19.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C/0.02 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.944 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.494; n20/D 1.494(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 98%
• Empirical Formula (Hill Notation): C18H42N6

DETAILS

Sigma Aldrich - 52720

Other Notes
Hexacyclen-derivative forming stable sodides Cs+ and K+ (HMHCY)Na-. Efficient catalyst in reduction reactions1,2,3
Packaging
500 mg in glass bottle