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14451-99-1 | 2-Naphthalenesulfonic acid, 1,2,3,4-tetrahydro-2-methyl-1,4-dioxo-, compd. with 4,6-dimethyl-2(1H)-pyrimidinone (1:1)
CAS No: 14451-99-1 Catalog No: AG001JOX MDL No:
Product Description
Catalog Number:
AG001JOX
Chemical Name:
2-Naphthalenesulfonic acid, 1,2,3,4-tetrahydro-2-methyl-1,4-dioxo-, compd. with 4,6-dimethyl-2(1H)-pyrimidinone (1:1)
CAS Number:
14451-99-1
Molecular Formula:
C17H18N2O6S
Molecular Weight:
378.3996
IUPAC Name:
4,6-dimethyl-1H-pyrimidin-2-one;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid
InChI:
InChI=1S/C11H10O5S.C6H8N2O/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;1-4-3-5(2)8-6(9)7-4/h2-5H,6H2,1H3,(H,14,15,16);3H,1-2H3,(H,7,8,9)
InChI Key:
NSXDYOBMGOUYQJ-UHFFFAOYSA-N
SMILES:
O=C1CC(C)(C(=O)c2c1cccc2)S(=O)(=O)O.Cc1cc(C)[nH]c(=O)n1
EC Number:
238-435-5
Properties
Complexity:
664
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.089g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
378.399g/mol
Monoisotopic Mass:
378.089g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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