Chemical ID: 5582126

CC[n+]1c2ccc3c(c2sc1C=CC=C4N(c5ccc6c(c5S4)CCCC6)CC)CCCC3
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

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Experimental Annotations

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Descriptor Annotations

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