Chemical ID: 5267487

CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)N5CCNCC5)N6CCCC6)CO1)C
Chemical ID:
5267487
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)N5CCNCC5)N6CCCC6)CO1)C
InChi [?]:
InChI=1/C22H28N6OS/c1-22(2)11-14-15(12-29-22)19(27-7-3-4-8-27)26-21-16(14)17-18(30-21)20(25-13-24-17)28-9-5-23-6-10-28/h13,23H,3-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,25,26,19,21,24,27,18,22,3,28,15,4,5,9,10,11,6,13,8,2,20,16,14,7,23,17,29,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCNCCCCSCNCNNCCNCCNCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s13;s17;s18;s19;s20;s17s21;s6;s23;s24;s25;s23s26;s5;s2s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H28N6OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.6829
Area:600.092
Solvation:-3.31944
Coulombic:-46.3908
Bond Count [?]
All:35
Single:29
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:424.564
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.98
LogP (Chemaxon):3.76

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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