Chemical ID: 4900933

CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)NCCCCN)N5CCOCC5)CO1)C
Chemical ID:
4900933
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)NCCCCN)N5CCOCC5)CO1)C
InChi [?]:
InChI=1/C22H30N6O2S/c1-22(2)11-14-15(12-30-22)20(28-7-9-29-10-8-28)27-21-16(14)17-18(31-21)19(26-13-25-17)24-6-4-3-5-23/h13H,3-12,23H2,1-2H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,31,20,19,21,18,24,28,25,27,3,29,15,4,5,9,10,11,13,6,8,2,22,17,16,14,7,23,26,30,12/E:(1,2)(7,8)(9,10)/rA:31nCCCCCCNCCCCSCNCNNCCCCNNCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s13;s17;s18;s19;s20;s21;s6;s23;s24;s25;s26;s23s27;s5;s2s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H30N6O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.8528
Area:660.666
Solvation:-4.66389
Coulombic:-63.1947
Bond Count [?]
All:35
Single:29
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:442.579
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:2.05
LogP (Chemaxon):2.67

Name Annotations

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Descriptor Annotations

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