Chemical ID: 4609515

CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)NCCN(C)C)N5CCOCC5)CO1)C
Chemical ID:
4609515
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)NCCN(C)C)N5CCOCC5)CO1)C
InChi [?]:
InChI=1/C22H30N6O2S/c1-22(2)11-14-15(12-30-22)20(28-7-9-29-10-8-28)26-21-16(14)17-18(31-21)19(25-13-24-17)23-5-6-27(3)4/h13H,5-12H2,1-4H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,31,21,22,18,19,24,28,25,27,3,29,15,4,5,9,10,11,13,6,8,2,17,16,14,7,20,23,26,30,12/E:(1,2)(3,4)(7,8)(9,10)/rA:31nCCCCCCNCCCCSCNCNNCCNCCNCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s13;s17;s18;s19;s20;s20;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:11.5979
Area:652.577
Solvation:-4.71649
Coulombic:-55.8188
Bond Count [?]
All:35
Single:29
Double:6
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:442.579
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.96
LogP (Chemaxon):2.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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