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Chemical ID: 5689547

CCc1cc2c(=O)c(coc2c(c1O)C[NH+](C)C)c3ccc4c(c3)OCCO4

Chemical ID:

5689547

Name [?]:

[3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-6-ethyl-7-hydroxy-4-oxo-chromen-8-yl]methyl-dimethyl-ammonium

SMILES [?]:

CCc1cc2c(=O)c(coc2c(c1O)C[NH+](C)C)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C22H23NO5/c1-4-13-9-15-21(25)17(12-28-22(15)16(20(13)24)11-23(2)3)14-5-6-18-19(10-14)27-8-7-26-18/h5-6,9-10,12,24H,4,7-8,11H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,17,18,2,20,21,27,26,4,24,15,9,3,19,5,12,8,22,23,13,6,11,16,14,7,28,25,10/E:(2,3)/rA:28nCCCCCCOCCOCCCOCN+CCCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;s6;d8;s9;s5s10;d11;d3s12;s13;s12;s15;s16;s16;s8;s19;d20;s21;d22;d19s23;s23;s25;s26;s22s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄NO₅₊
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.5379
Area:	577.325
Solvation:	-34.971
Coulombic:	-18.1667

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	382.43
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.19
LogP (Chemaxon):	3.64

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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