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121661-26-5 | 6-Heptenoic acid, 3,5-dihydroxy-7-[2-(1-methylethyl)-4-(4-methylphenyl)-3-quinolinyl]-, sodium salt (1:1)
CAS No: 121661-26-5 Catalog No: AG0015IC MDL No:
Product Description
Catalog Number:
AG0015IC
Chemical Name:
6-Heptenoic acid, 3,5-dihydroxy-7-[2-(1-methylethyl)-4-(4-methylphenyl)-3-quinolinyl]-, sodium salt (1:1)
CAS Number:
121661-26-5
Molecular Formula:
C26H28NNaO4
Molecular Weight:
441.4946
IUPAC Name:
sodium;3,5-dihydroxy-7-[4-(4-methylphenyl)-2-propan-2-ylquinolin-3-yl]hept-6-enoate
InChI:
InChI=1S/C26H29NO4.Na/c1-16(2)26-22(13-12-19(28)14-20(29)15-24(30)31)25(18-10-8-17(3)9-11-18)21-6-4-5-7-23(21)27-26;/h4-13,16,19-20,28-29H,14-15H2,1-3H3,(H,30,31);/q;+1/p-1
InChI Key:
CTVPLUVDXXWTKD-UHFFFAOYSA-M
SMILES:
OC(CC(C=Cc1c(nc2c(c1c1ccc(cc1)C)cccc2)C(C)C)O)CC(=O)[O-].[Na+]
Properties
Complexity:
605
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
441.192g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
441.503g/mol
Monoisotopic Mass:
441.192g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
93.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
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