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9-(2,4-dicarboxyphenyl)-3,6-bis(dimethylamino)-10??-xanthen-10-ylium

9-(2,4-dicarboxyphenyl)-3,6-bis(dimethylamino)-10??-xanthen-10-ylium

CAS: 91809-67-591809-66-4

Formula: C25H23N2O5

SMILES: CN(C)C1=CC2=[O+]C3=CC(=CC=C3C(C3=CC=C(C=C3C(O)=O)C(O)=O)=C2C=C1)N(C)C

IUPAC: 9-(2,4-dicarboxyphenyl)-3,6-bis(dimethylamino)-10??-xanthen-10-ylium

InChI: InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)/p+1

Composition: C (69.59%), H (5.37%), N (6.49%), O (18.54%)

Molar Mass: 431.467

Atom Count: 55

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 431.160148269
Formal Charge 1
FSP3 0.16
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 7
Hydrogen Bond Donor Count 2
InChIKey YMZMTOFQCVHHFB-UHFFFAOYSA-O
Lipinski's Rule of Five
Molar Refractivity 125.12
Topological Polar Surface Area 94.22
Polarizability 49.13
Ring Count 4
Rotatable Bond Count 4

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