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13229-23-7 | 3H-Phenoxazine-1,9-dicarboxylic acid, 2-(acetylamino)-4,6-dimethyl-3-oxo-, 1,9-dibutyl ester
CAS No: 13229-23-7 Catalog No: AG0010HE MDL No:
Product Description
Catalog Number:
AG0010HE
Chemical Name:
3H-Phenoxazine-1,9-dicarboxylic acid, 2-(acetylamino)-4,6-dimethyl-3-oxo-, 1,9-dibutyl ester
CAS Number:
13229-23-7
Molecular Formula:
C26H30N2O7
Molecular Weight:
482.5256
IUPAC Name:
dibutyl 2-acetamido-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxylate
InChI:
InChI=1S/C26H30N2O7/c1-6-8-12-33-25(31)17-11-10-14(3)23-19(17)28-21-18(26(32)34-13-9-7-2)20(27-16(5)29)22(30)15(4)24(21)35-23/h10-11H,6-9,12-13H2,1-5H3,(H,27,29)
InChI Key:
KZAJHKQPWNTRHX-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1ccc(c2c1nc1c(o2)c(C)c(=O)c(c1C(=O)OCCCC)NC(=O)C)C
UNII:
O7TS50A3ZX
NSC Number:
98678
Properties
Complexity:
978
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
482.205g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
482.533g/mol
Monoisotopic Mass:
482.205g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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