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Chemical ID: 6741884

CC(C)[NH+](Cc1c(ccc2c1occ(c2=O)c3ccc(cc3)Cl)O)C(C)C

Chemical ID:

6741884

Name [?]:

[3-(4-chlorophenyl)-7-hydroxy-4-oxo-chromen-8-yl]methyl-diisopropyl-ammonium

SMILES [?]:

CC(C)[NH+](Cc1c(ccc2c1occ(c2=O)c3ccc(cc3)Cl)O)C(C)C

InChi [?]:

InChI=1/C22H24ClNO3/c1-13(2)24(14(3)4)11-18-20(25)10-9-17-21(26)19(12-27-22(17)18)15-5-7-16(23)8-6-15/h5-10,12-14,25H,11H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,26,27,18,22,19,21,9,8,5,13,2,25,17,20,10,6,14,7,15,11,23,4,24,16,12/E:(1,2,3,4)(5,6)(7,8)(13,14)/rA:27nCCCN+CCCCCCCOCCCOCCCCCCClOCCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;d13;s10s14;d15;s14;s17;d18;s19;d20;d17s21;s20;s7;s4;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅ClNO₃₊
All Atoms:	52
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-14.7601
Area:	573.979
Solvation:	-29.1096
Coulombic:	-4.68256

Bond Count [?]

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

Chemical Properties

Molecular Weight:	386.892
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	5.27
LogP (Chemaxon):	5.16

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