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83712-77-0 | adipic acid; 1-azacyclotetradecan-2-one; azepan-2-one; hexane-1,6-diamine
CAS No: 83712-77-0 Catalog No: AG004XPO MDL No:
Product Description
Catalog Number:
AG004XPO
Chemical Name:
adipic acid; 1-azacyclotetradecan-2-one; azepan-2-one; hexane-1,6-diamine
CAS Number:
83712-77-0
Molecular Formula:
C31H62N4O6
Molecular Weight:
586.8472
IUPAC Name:
azacyclotetradecan-2-one;azepan-2-one;hexane-1,6-diamine;hexanedioic acid
InChI:
InChI=1S/C13H25NO.C6H16N2.C6H11NO.C6H10O4/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-13;7-5-3-1-2-4-6-8;8-6-4-2-1-3-5-7-6;7-5(8)3-1-2-4-6(9)10/h1-12H2,(H,14,15);1-8H2;1-5H2,(H,7,8);1-4H2,(H,7,8)(H,9,10)
InChI Key:
LIPOGEIQRWJANR-UHFFFAOYSA-N
SMILES:
O=C1CCCCCN1.O=C1CCCCCCCCCCCCN1.OC(=O)CCCCC(=O)O.NCCCCCCN
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
586.467g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
586.859g/mol
Monoisotopic Mass:
586.467g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
185A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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