Chemical ID: 6760121

CCN(CC)c1c2c(c3c4c(c([nH+]c3s2)c5ccccc5)CCCC4)ncn1
Chemical ID:
6760121
Name [?]:
None
SMILES [?]:
CCN(CC)c1c2c(c3c4c(c([nH+]c3s2)c5ccccc5)CCCC4)ncn1
InChi [?]:
InChI=1/C23H24N4S/c1-3-27(4-2)22-21-20(24-14-25-22)18-16-12-8-9-13-17(16)19(26-23(18)28-21)15-10-6-5-7-11-15/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,19,18,20,24,23,17,21,25,22,27,16,10,11,9,12,8,7,6,14,26,28,13,3,15/E:(1,2)(3,4)(6,7)(10,11)/rA:28nCCNCCCCCCCCCN+CSCCCCCCCCCCNCN/rB:s1;s2;s3;s4;s3;s6;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;s16;d17;s18;d19;d16s20;s11;s22;s23;s10s24;s8;d26;d6s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H25N4S+
All Atoms:53
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:-15.709
Area:578.331
Solvation:-30.1673
Coulombic:-14.5379
Bond Count [?]
All:32
Single:23
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:389.538
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.83
LogP (Chemaxon):6.81

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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