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Chemical ID: 5582126
Chemical ID:
5582126
Name [?]:
None
SMILES [?]:
CC[n+]1c2ccc3c(c2sc1C=CC=C4N(c5ccc6c(c5S4)CCCC6)CC)CCCC3
InChi [?]:
InChI=1/C29H33N2S2/c1-3-30-24-18-16-20-10-5-7-12-22(20)28(24)32-26(30)14-9-15-27-31(4-2)25-19-17-21-11-6-8-13-23(21)29(25)33-27/h9,14-19H,3-8,10-13H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,29,2,28,32,26,31,25,13,33,27,30,24,12,14,6,19,5,18,7,20,8,21,4,17,11,15,9,22,3,16,10,23/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)/CRV:30+1/rA:33nCCN+CCCCCCSCCCCCNCCCCCCSCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d3s10;s11;w12;s13;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s21;s24;s25;s20s26;s16;s28;s8;s30;s31;s7s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H33N2S2+ |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -8.90516 |
Area: | 681.061 |
Solvation: | -25.9317 |
Coulombic: | 7.17477 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 473.718 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 8.81 |
LogP (Chemaxon): | 5.51 |
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.
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