Chemical ID: 4571006

c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)CCCN6CCOCC6
Chemical ID:
4571006
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)CCCN6CCOCC6
InChi [?]:
InChI=1/C27H30N4O3/c32-24-18-30(12-6-11-29-13-15-34-16-14-29)27(33)23-17-21-20-9-4-5-10-22(20)28-25(21)26(31(23)24)19-7-2-1-3-8-19/h1-5,7-10,23,26,28H,6,11-18H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,13,27,3,5,11,14,28,26,30,34,31,33,17,22,4,10,9,15,18,20,8,7,24,16,29,23,19,21,25,32/E:(2,3)(7,8)(13,14)(15,16)/rA:34cCCCCCCCCCCCCCCCNCCNCOCNCOCCCNCCOCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s9;s17;s7s18;s19;d20;s20;s22;s18s23;d24;s23;s26;s27;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H30N4O3
All Atoms:34
Heavy Atoms:34
Chiral Atoms:2
ZAP Information [?]
Total:11.3252
Area:669.307
Solvation:-5.40746
Coulombic:-58.5328
Bond Count [?]
All:39
Single:30
Double:9
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:458.552
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:1.75
LogP (Chemaxon):1.99

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