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113611-58-8 | 1,4-Naphthalenedione, 2,8-bis(butylamino)-5-hydroxy-
CAS No: 113611-58-8 Catalog No: AG00094S MDL No:
Product Description
Catalog Number:
AG00094S
Chemical Name:
1,4-Naphthalenedione, 2,8-bis(butylamino)-5-hydroxy-
CAS Number:
113611-58-8
Molecular Formula:
C18H24N2O3
Molecular Weight:
316.3948
IUPAC Name:
2,8-bis(butylamino)-5-hydroxynaphthalene-1,4-dione
InChI:
InChI=1S/C18H24N2O3/c1-3-5-9-19-12-7-8-14(21)17-15(22)11-13(18(23)16(12)17)20-10-6-4-2/h7-8,11,19-21H,3-6,9-10H2,1-2H3
InChI Key:
VOLUZUPRZJPEFW-UHFFFAOYSA-N
SMILES:
CCCCNC1=CC(=O)c2c(C1=O)c(NCCCC)ccc2O
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.179g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
316.401g/mol
Monoisotopic Mass:
316.179g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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