Cas no 51912-17-5 (Hexanedioic acid, polymer with hexahydro-2H-azepin-2-one and 1-piperazineethanamine)
51912-17-5 structure
Product Name:Hexanedioic acid, polymer with hexahydro-2H-azepin-2-one and 1-piperazineethanamine
CAS No:51912-17-5
MF:C18H36N4O5
MW:388.502244949341
CID:375079
PubChem ID:6452530
Update Time:2025-04-19
Hexanedioic acid, polymer with hexahydro-2H-azepin-2-one and 1-piperazineethanamine Chemical and Physical Properties
Names and Identifiers
-
- Hexanedioic acid, polymer with hexahydro-2H-azepin-2-one and 1-piperazineethanamine
- azepan-2-one,hexanedioic acid,2-piperazin-1-ylethanamine
- 51912-17-5
-
- Inchi： 1S/C6H15N3.C6H11NO.C6H10O4/c7-1-4-9-5-2-8-3-6-9;8-6-4-2-1-3-5-7-6;7-5(8)3-1-2-4-6(9)10/h8H,1-7H2;1-5H2,(H,7,8);1-4H2,(H,7,8)(H,9,10)
- InChI Key： AEIDHRUSKTYNAF-UHFFFAOYSA-N
- SMILES： O=C1CCCCCN1.OC(CCCCC(=O)O)=O.N1(CCN)CCNCC1
Computed Properties
- Exact Mass: 388.26878
- Monoisotopic Mass: 388.26857026g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 27
- Rotatable Bond Count: 7
- Complexity: 273
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 3
- XLogP3: nothing
- Topological Polar Surface Area: 145?2
Experimental Properties
- PSA: 144.99
Hexanedioic acid, polymer with hexahydro-2H-azepin-2-one and 1-piperazineethanamine Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Martin R. Ward,Gary W. Copeland,Andrew J. Alexander Chem. Commun., 2010,46, 7634-7636
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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