Chemical ID: 6801645

c1cc(cc(c1)Br)C(=O)NCc2ccc(cc2)C(=O)NCCC[NH+]3CCOCC3
Chemical ID:
6801645
Name [?]:
3-bromo-N-[[4-[3-(1-oxa-4-azoniacyclohex-4-yl)propylcarbamoyl]phenyl]methyl]benzamide
SMILES [?]:
c1cc(cc(c1)Br)C(=O)NCc2ccc(cc2)C(=O)NCCC[NH+]3CCOCC3
InChi [?]:
InChI=1/C22H26BrN3O3/c23-20-4-1-3-19(15-20)22(28)25-16-17-5-7-18(8-6-17)21(27)24-9-2-10-26-11-13-29-14-12-26/h1,3-8,15H,2,9-14,16H2,(H,24,27)(H,25,28)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,2,6,13,17,14,16,21,23,25,29,26,28,4,11,12,15,3,5,18,8,7,20,10,24,19,9,27/E:(5,6)(7,8)(11,12)(13,14)/rA:29nCCCCCCBrCONCCCCCCCCONCCCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;s21;s22;s23;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H27BrN3O3+
All Atoms:56
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-19.3077
Area:686.713
Solvation:-36.4755
Coulombic:-20.159
Bond Count [?]
All:31
Single:23
Double:8
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:461.372
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:3.15
LogP (Chemaxon):2.1

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