3,10,13,16-tetramethyl-2,11,12,17-tetraoxa-5λ5,8λ5-diaza-1-titanapentacyclo[6.3.3.31,5.01,5.01,8]heptadecane-5,8-bis(ylium)-1,1-diuide

• ChemBase ID: 296628
• Molecular Formular: C14H28N2O4Ti
• Molecular Mass: 336.25012
• Monoisotopic Mass: 336.15285369
• SMILES: CC1C[N+]23CC[N+]45[Ti-2]2(O1)(OC(C3)C)(OC(C4)C)OC(C5)C
• Canonical SMILES: CC1O[Ti-2]2345[N+](C1)(CC[N+]5(CC(O3)C)CC(O2)C)CC(O4)C
• InChI: InChI=1S/C14H28N2O4.Ti/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20;/h11-14H,5-10H2,1-4H3;/q-4;+4
• InChIKey: NREIZSHTTUWNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,10,13,16-tetramethyl-2,11,12,17-tetraoxa-5λ^5,8λ^5-diaza-1-titanapentacyclo[6.3.3.3^1,^5.0^1,^5.0^1,^8]heptadecane-5,8-bis(ylium)-1,1-diuide
• IUPAC Traditional name: 3,10,13,16-tetramethyl-2,11,12,17-tetraoxa-5λ^5,8λ^5-diaza-1-titanapentacyclo[6.3.3.3^1,^5.0^1,^5.0^1,^8]heptadecane-5,8-bis(ylium)-1,1-diuide
• Synonyms: [2,2',2'',2'''-(Ethanediyldinitrilo)tetrakis(2-propoxy)-N,N',O,O',O'',O''']titanium(IV); N,N,N',N'-Tetrakis(2-propoxy)ethylediamine titanium(IV); VERTEC® LAC2000; VERTEC® LAC2000

Database IDs

• CAS Number: 96471-81-7
• MDL Number: MFCD11113033
• PubChem SID: 180682159
• PubChem CID: 73995116

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3320516
• LogD (pH = 7.4): 1.3320516
• Log P: 1.3320516
• Molar Refractivity: 77.198 cm^3
• Polarizability: 32.880054 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A