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150810-68-7 | Xanthylium, 9-[2-carboxy-4-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]-3,6-bis(dimethylamino)-, inner salt
CAS No: 150810-68-7 Catalog No: AG001MVZ MDL No:MFCD07366710
Product Description
Catalog Number:
AG001MVZ
Chemical Name:
Xanthylium, 9-[2-carboxy-4-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]-3,6-bis(dimethylamino)-, inner salt
CAS Number:
150810-68-7
Molecular Formula:
C29H25N3O7
Molecular Weight:
527.5247
MDL Number:
MFCD07366710
IUPAC Name:
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate
InChI:
InChI=1S/C29H25N3O7/c1-30(2)17-6-9-20-23(14-17)38-24-15-18(31(3)4)7-10-21(24)27(20)19-8-5-16(13-22(19)28(35)36)29(37)39-32-25(33)11-12-26(32)34/h5-10,13-15H,11-12H2,1-4H3
InChI Key:
VWFRSNKRTNUMET-UHFFFAOYSA-N
SMILES:
O=C1CCC(=O)N1OC(=O)c1ccc(c(c1)C(=O)[O-])c1c2ccc(=[N+](C)C)cc2oc2c1ccc(c2)N(C)C
Properties
Complexity:
1140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
527.169g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
527.533g/mol
Monoisotopic Mass:
527.169g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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