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Chemical ID: 6490722
Chemical ID:
6490722
Name [?]:
N-butyl-3,4,5-trimethoxy-N-(8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl)-benzamide
SMILES [?]:
CCCCN(C1CC2CCC(C1)[NH+]2C)C(=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C22H34N2O4/c1-6-7-10-24(18-13-16-8-9-17(14-18)23(16)2)22(25)15-11-19(26-3)21(28-5)20(12-15)27-4/h11-12,16-18H,6-10,13-14H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,14,24,28,26,2,3,9,10,4,22,18,7,12,17,8,11,6,21,19,20,15,13,5,16,23,27,25/E:(3,4)(8,9)(11,12)(13,14)(16,17)(19,20)(26,27)/rA:28cCCCCNCCCCCCCN+CCOCCCCCCOCOCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s6s11;s8s11;s13;s5;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s19;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H35N2O4+ |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -20.4653 |
Area: | 590.616 |
Solvation: | -35.2307 |
Coulombic: | -8.87181 |
Bond Count [?]
All: | 30 |
Single: | 26 |
Double: | 4 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 391.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.24 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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