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Chemical ID: 6691764

CN(C)c1ccc2c(c1)oc-3cc(=[N+](C)C)ccc3c2c4ccccc4C(=O)OC

Chemical ID:

6691764

Name [?]:

[6-dimethylamino-9-(2-methoxycarbonylphenyl)-xanthen-3-ylidene]-dimethyl-ammonium

SMILES [?]:

CN(C)c1ccc2c(c1)oc-3cc(=[N+](C)C)ccc3c2c4ccccc4C(=O)OC

InChi [?]:

InChI=1/C25H25N2O3/c1-26(2)16-10-12-20-22(14-16)30-23-15-17(27(3)4)11-13-21(23)24(20)18-8-6-7-9-19(18)25(28)29-5/h6-15H,1-5H3/q+1

InChi Info:

AuxInfo=1/0/N:1,3,15,16,30,23,24,22,25,5,17,6,18,9,12,4,13,21,26,7,19,8,11,20,27,2,14,28,29,10/E:(1,2,3,4)(10,11)(12,13)(14,15)(16,17)(20,21)(22,23)(26,27)/CRV:27+1/rA:30nCNCCCCCCCOCCCN+CCCCCCCCCCCCCOOC/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;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₂O₃₊
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-15.3717
Area:	615.016
Solvation:	-30.7471
Coulombic:	-12.361

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	401.478
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.57
LogP (Chemaxon):	2.15

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value