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Chemical ID: 4260436

CCN(CC)c1ccc2c(c1)oc-3cc(=[N+](CC)CC)ccc3c2c4ccccc4C(=O)O

Chemical ID:

4260436

Name [?]:

[9-(2-carboxyphenyl)-6-diethylamino-xanthen-3-ylidene]-diethyl-ammonium

SMILES [?]:

CCN(CC)c1ccc2c(c1)oc-3cc(=[N+](CC)CC)ccc3c2c4ccccc4C(=O)O

InChi [?]:

InChI=1/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,18,20,2,4,17,19,27,28,26,29,7,21,8,22,11,14,6,15,25,30,9,23,10,13,24,31,3,16,32,33,12/E:(1,2,3,4)(5,6,7,8)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(29,30)(31,32)/CRV:30+1,32-1/rA:33nCCNCCCCCCCCOCCCN+CCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s16;s17;s16;s19;s15;d21;s13s22;s9d23;s24;s25;d26;s27;d28;d25s29;s30;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₁N₂O₃₊
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	-11.4548
Area:	676.022
Solvation:	-28.3553
Coulombic:	-22.5824

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	443.557
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.94
LogP (Chemaxon):	3.01

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