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Chemical ID: 4902942
Chemical ID:
4902942
Name [?]:
None
SMILES [?]:
CCN(CC)CCCNc1c2c(c3c4c(c(nc3s2)N5CCCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C25H36N6OS/c1-5-30(6-2)11-9-10-26-22-21-20(27-16-28-22)19-17-14-25(3,4)32-15-18(17)23(29-24(19)33-21)31-12-7-8-13-31/h16H,5-15H2,1-4H3,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,5,29,30,2,4,22,23,7,8,6,21,24,28,25,32,14,15,13,12,11,10,16,18,27,9,31,33,17,3,20,26,19/E:(1,2)(3,4)(5,6)(7,8)(12,13)/rA:33nCCNCCCCCNCCCCCCCNCSNCCCCCOCCCCNCN/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s20;s21;s22;s20s23;s15;s25;s26;s14s27;s27;s27;s12;d31;d10s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H36N6OS |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.6194 |
Area: | 717.237 |
Solvation: | -3.31151 |
Coulombic: | -48.225 |
Bond Count [?]
All: | 37 |
Single: | 31 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 468.659 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.07 |
LogP (Chemaxon): | 4.35 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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