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Chemical ID: 6045957

CN(C)c1ccc2c(c1)oc-3cc(=[N+](C)C)ccc3c2c4ccc(cc4C(=O)[O-])C(=O)O

Chemical ID:

6045957

Name [?]:

5-carboxy-2-(6-dimethylamino-3-dimethylazaniumylidene-xanthen-9-yl)-benzoate

SMILES [?]:

CN(C)c1ccc2c(c1)oc-3cc(=[N+](C)C)ccc3c2c4ccc(cc4C(=O)[O-])C(=O)O

InChi [?]:

InChI=1/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)

InChi Info:

AuxInfo=1/2/N:1,3,15,16,23,5,17,22,6,18,25,9,12,24,4,13,21,7,19,26,8,11,20,30,27,2,14,31,32,28,29,10/E:(1,2,3,4)(6,7)(9,10)(12,13)(15,16)(18,19)(21,22)(26,27)(28,29)(30,31)/CRV:27+1,31-1/rA:32nCNCCCCCCCOCCCN+CCCCCCCCCCCCCOO-COO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s12;d13;s14;s14;s13;d17;s11s18;s7d19;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;s24;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-30.945
Area:	638.623
Solvation:	-46.9106
Coulombic:	-43.4248

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	430.453
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.38
LogP (Chemaxon):	1.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value