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Chemical ID: 6450621
Chemical ID:
6450621
Name [?]:
1-[[3,5-bis(1-azoniabicyclo[2.2.2]oct-1-ylmethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octane
SMILES [?]:
c1c(cc(cc1C[N+]23CCC(CC2)CC3)C[N+]45CCC(CC4)CC5)C[N+]67CCC(CC6)CC7
InChi [?]:
InChI=1/C30H48N3/c1-10-31(11-2-25(1)3-12-31)22-28-19-29(23-32-13-4-26(5-14-32)6-15-32)21-30(20-28)24-33-16-7-27(8-17-33)9-18-33/h19-21,25-27H,1-18,22-24H2/q+3
InChi Info:
AuxInfo=1/0/N:10,12,14,19,21,23,28,30,32,9,13,15,18,22,24,27,31,33,5,1,3,7,16,25,11,20,29,6,4,2,8,17,26/E:(1,2,3,4,5,6,7,8,9)(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:31+1,32+1,33+1/rA:33nCCCCCCCN+CCCCCCCCN+CCCCCCCCN+CCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;s8s14;s4;s16;s17;s18;s19;s20;s17s21;s20;s17s23;s2;s25;s26;s27;s28;s29;s26s30;s29;s26s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H48N3+3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -142.136 |
Area: | 581.857 |
Solvation: | -156.683 |
Coulombic: | 151.475 |
Bond Count [?]
All: | 39 |
Single: | 36 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 450.722 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.11 |
LogP (Chemaxon): | -10.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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