Chemical ID: 5039379

CNC(=N)c1ccc(cc1)NC(=O)c2ccc(c(c2)Cl)C(=O)Nc3ccc(cc3)C(=N)NC
Chemical ID:
5039379
Name [?]:
2-chloro-N,N'-bis[4-(N-methylcarbamimidoyl)phenyl]-benzene-1,4-dicarboxamide
SMILES [?]:
CNC(=N)c1ccc(cc1)NC(=O)c2ccc(c(c2)Cl)C(=O)Nc3ccc(cc3)C(=N)NC
InChi [?]:
InChI=1/C24H23ClN6O2/c1-28-21(26)14-3-8-17(9-4-14)30-23(32)16-7-12-19(20(25)13-16)24(33)31-18-10-5-15(6-11-18)22(27)29-2/h3-13H,1-2H3,(H2,26,28)(H2,27,29)(H,30,32)(H,31,33)
InChi Info:
AuxInfo=1/1/N:1,33,6,10,26,28,15,7,9,25,29,16,19,5,27,14,8,24,17,18,3,30,12,21,20,4,31,2,32,11,23,13,22/E:(3,4)(5,6)(8,9)(10,11)/rA:33nCNCNCCCCCCNCOCCCCCCClCONCCCCCCCNNC/rB:s1;s2;w3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s17;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;w30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H23ClN6O2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:12.7788
Area:724.565
Solvation:-5.33532
Coulombic:-88.658
Bond Count [?]
All:35
Single:22
Double:13
Rotors:10
Chiral:2
Rigid Segments:9
Chemical Properties
Molecular Weight:462.931
H-Bond Donors:6
H-Bond Acceptors:8
XLogP:4.73
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