Chemical ID: 6910538

C[NH+](C)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4ccccc4
Chemical ID:
6910538
Name [?]:
None
SMILES [?]:
C[NH+](C)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4ccccc4
InChi [?]:
InChI=1/C22H21BrN2O3/c1-24(2)11-6-12-25-19(14-7-4-3-5-8-14)18-20(26)16-13-15(23)9-10-17(16)28-21(18)22(25)27/h3-5,7-10,13,19H,6,11-12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,26,25,27,5,24,28,15,16,4,6,13,23,14,12,17,9,8,10,19,20,22,2,7,11,21,18/E:(1,2)(4,5)(7,8)/rA:28cCN+CCCCNCCCOCCCCCCOCCOBrCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22BrN2O3+
All Atoms:50
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:-19.6505
Area:591.425
Solvation:-34.4361
Coulombic:-5.78122
Bond Count [?]
All:31
Single:22
Double:9
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:442.326
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.43
LogP (Chemaxon):3.48

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue