dodecapropylbambus[6]uril | SBID = 1854 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C66H108N24O12 | ||
| M / g/mol: | 1429.72 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: dodecapropylbambus[6]uril
- Preferred Abbreviation: Pr12BU[6]
- IUPAC Name:
- CAS:
- CID: -775
- InChiKey: SFRDELMQVTXMSP-UHFFFAOYSA-N
- InChi: InChI=1S/C66H108N24O12/c1-13-25-67-43-44(68(26-14-2)55(67)91)80-38-82-47-48(72(30-18-6)57(93)71(47)29-17-5)84(63(82)99)40-86-51-52(76(34-22-10)59(95)75(51)33-21-9)88(65(86)101)42-90-54-53(77(35-23-11)60(96)78(54)36-24-12)89(66(90)102)41-87-50-49(73(31-19-7)58(94)74(50)32-20-8)85(64(87)100)39-83-46-45(81(62(83)98)37-79(43)61(80)97)69(27-15-3)56(92)70(46)28-16-4/h43-54H,13-42H2,1-12H3
- CanoSmiles: CCCN1C2C(N(C1=O)CCC)N1C(=O)N2CN2C(=O)N(C3C2N(CCC)C(=O)N3CCC)CN2C(=O)N(C3C2N(CCC)C(=O)N3CCC)CN2C(=O)N(CN3C(=O)N(CN4C(=O)N(C1)C1C4N(C(=O)N1CCC)CCC)C1C3N(C(=O)N1CCC)CCC)C1C2N(CCC)C(=O)N1CCC
- IsoSmiles: O=C1N(CCC)C2C(N3C(N2CN(C(N4CN(C(N5CN(C(N6CN(C(N7CN(C(N8C3)=O)C(C8N9CCC)N(CCC)C9=O)=O)C(C7N%10CCC)N(CCC)C%10=O)=O)C(C6N%11CCC)N(CCC)C%11=O)=O)C(C5N%12CCC)N(CCC)C%12=O)=O)C(C4N%13CCC)N(CCC)C%13=O)=O)N1CCC
