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654080-03-2 | 2-[5-[[6-[5-(1,1-Dimethylethyl)-2-benzoxazolyl]-2-naphthalenyl]oxy]pentyl]propanedioicaciddisodiumsalt
CAS No: 654080-03-2 Catalog No: AG01ENIK MDL No:
Product Description
Catalog Number:
AG01ENIK
Chemical Name:
2-[5-[[6-[5-(1,1-Dimethylethyl)-2-benzoxazolyl]-2-naphthalenyl]oxy]pentyl]propanedioicaciddisodiumsalt
CAS Number:
654080-03-2
Molecular Formula:
C29H29NNa2O6
Molecular Weight:
533.5232
IUPAC Name:
disodium;2-[5-[6-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioate
InChI:
InChI=1S/C29H31NO6.2Na/c1-29(2,3)21-11-13-25-24(17-21)30-26(36-25)20-9-8-19-16-22(12-10-18(19)15-20)35-14-6-4-5-7-23(27(31)32)28(33)34;;/h8-13,15-17,23H,4-7,14H2,1-3H3,(H,31,32)(H,33,34);;/q;2*+1/p-2
InChI Key:
YYTGMMYYLGKWIK-UHFFFAOYSA-L
SMILES:
[Na]OC(=O)C(C(=O)O[Na])CCCCCOc1ccc2c(c1)ccc(c2)c1nc2c(o1)ccc(c2)C(C)(C)C
Properties
Complexity:
726
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
533.179g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
533.532g/mol
Monoisotopic Mass:
533.179g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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