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Chemical ID: 4559329

COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc(c(c4)OC)OC

Chemical ID:

4559329

Name [?]:

None

SMILES [?]:

COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc(c(c4)OC)OC

InChi [?]:

InChI=1/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1

InChi Info:

AuxInfo=1/0/N:1,24,26,14,5,4,16,15,7,22,19,10,6,17,18,11,8,3,21,20,12,9,2,23,25,13/CRV:22+1/rA:26nCOCCCCCCN+CCCOCCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;d3s11;s12;s13;s9;s15;s16;s8s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂NO₄₊
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	-21.0731
Area:	540.79
Solvation:	-34.5928
Coulombic:	-6.20328

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	352.404
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.84
LogP (Chemaxon):	-1.46

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value