Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit) | SBID = 384 | Compound |
Structure
Molecular Properties
| Interactions: | 10 | ||
| PubChem TPSA/Å2: | 488.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 24.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C62H68N16Na4O24S4 | ||
| M / g/mol: | 1641.513 | ||
| Complexity: | 3650.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: typical host
- Name: Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril (tetrameric glycourilunit)
- Preferred Abbreviation: Acyclic sodium 3,3'-(naphthalene-1,4-diylbis(oxy))bis(propane-1-sulfonate) Cucurbituril
- IUPAC Name: tetrasodium;3-[[4,5,19,20-tetramethyl-34,38,42,46,59,60,61,62-octaoxo-30,50,56-tris(3-sulfonatopropoxy)-3,6,8,11,13,16,18,21,33,35,37,39,41,43,45,47-hexadecazaheptadecacyclo[47.7.1.13,6.18,11.113,16.118,21.123,27.04,47.05,45.09,43.010,41.014,39.015,37.019,35.020,33.053,57.031,58]dohexaconta-1(56),23,25,27(58),28,30,49,51,53(57),54-decaen-24-yl]oxy]propane-1-sulfonate
- CAS:
- CID: 56966029
- InChiKey: GUAKQRVBWHXVHT-UHFFFAOYSA-J
- InChi: InChI=1S/C62H72N16O24S4.4Na/c1-59-61(3)75-31-67-49-47-63(51(67)79)29-65-48-50-69(53(65)81)33-77-57(85)73-27-39-43(101-19-7-23-105(93,94)95)15-11-36-12-16-44(102-20-8-24-106(96,97)98)40(46(36)39)28-74-58(86)78(62(77,4)60(73,74)2)34-70(50)54(82)66(48)30-64(47)52(80)68(49)32-76(61)56(84)72(59)26-38-42(100-18-6-22-104(90,91)92)14-10-35-9-13-41(99-17-5-21-103(87,88)89)37(45(35)38)25-71(59)55(75)83;;;;/h9-16,47-50H,5-8,17-34H2,1-4H3,(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98);;;;/q;4*+1/p-4
- CanoSmiles: CC12C3(N4CN5C6C7N(C5=O)CN8C9C5N(C8=O)CN8C(=O)N%10CC%11=C(C=CC%12=C%11C(=C(C=C%12)OCCCS(=O)(=O)[O-])CN%11C%10(C8(N(C%11=O)CN5C(=O)N9CN7C(=O)N6CN3C(=O)N1CC1=C(C=CC3=C1C(=C(C=C3)OCCCS(=O)(=O)[O-])CN2C4=O)OCCCS(=O)(=O)[O-])C)C)OCCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
- IsoSmiles: CC12C3(N4CN5C6C7N(C5=O)CN8C9C5N(C8=O)CN8C(=O)N%10CC%11=C(C=CC%12=C%11C(=C(C=C%12)OCCCS(=O)(=O)[O-])CN%11C%10(C8(N(C%11=O)CN5C(=O)N9CN7C(=O)N6CN3C(=O)N1CC1=C(C=CC3=C1C(=C(C=C3)OCCCS(=O)(=O)[O-])CN2C4=O)OCCCS(=O)(=O)[O-])C)C)OCCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
