1,4,7,10,13,16-Hexazoniacyclooctadecane;trisulfate
Basic information
- CAS
56187-09-8- Standard SMILES
C1C[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-]- InChIKey
UXVDKNLOZWKLJC-UHFFFAOYSA-N- Molecular formula
- C12H36N6O12S3
- Average molar mass
- 552.7 g/mol
- Monoisotopic mass
- 552.15533413
Overview
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Names & identifiers
- Preferred name
- 1,4,7,10,13,16-Hexazoniacyclooctadecane;trisulfate
- IUPAC
- 1,4,7,10,13,16-hexazoniacyclooctadecane trisulfate
- English name
- HEXACYCLEN TRISULFATE
- Molecular formula
- C12H36N6O12S3
- Molecular weight
- 552.64
Names & synonyms
1,4,7,10,13,16-hexazoniacyclooctadecane;trisulfateHEXACYCLEN TRISULFATEHexacyclen trisulfate saltKRYPTOFIX 22 AZA TRISULFATEHEXAAZA-18-CROWN-6 TRISULFATEKRYPTOFIX 22 AZA TRISULFATE 98+%1,4,7,10,13,16-HEXAAZACYCLOOCTADECANE TRISULFATE1,4,7,10,13,16-hexaazacyclooctadecane,sulfate(1:3)1,4,7,10,13,16-hexaazacyclooctadecane trisulfate salt
Database identifiers
- CAS
56187-09-8- PubChem CID
- 41778
Properties
Computed structural properties
- Topological polar surface area
- 366 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 0
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- form
- solid
- BRN
- 5195914 · 5195914
- InChI
- 1S/C12H30N6.3H2O4S/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;3*1-5(2,3)4/h13-18H,1-12H2;3*(H2,1,2,3,4)
- InChIKey
- UXVDKNLOZWKLJC-UHFFFAOYSA-N
- SMILES
- OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.C1CNCCNCCNCCNCCNCCN1
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3261 · UN 3261 8/PG 2
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 3-10
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- MK9330000
- ridadr
- UN 3261 8/PG 2
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Applications
UsesLigand used in the preparation of transition metal complexes and in chromium-initiated radical copolymerization reactions.
Upstream & downstream products
Downstream products
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Compound notes
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