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Chemical ID: 6741215
Chemical ID:
6741215
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3(C(=O)N2C[NH+]4CCOCC4)OCCCCO3
InChi [?]:
InChI=1/C17H22N2O4/c20-16-17(22-9-3-4-10-23-17)14-5-1-2-6-15(14)19(16)13-18-7-11-21-12-8-18/h1-2,5-6H,3-4,7-13H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,20,21,6,3,13,17,19,22,14,16,11,5,4,8,7,12,10,9,15,18,23/E:(3,4)(7,8)(9,10)(11,12)(22,23)/rA:23nCCCCCCCCONCN+CCOCCOCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s4s8;s10;s11;s12;s13;s14;s15;s12s16;s7;s18;s19;s20;s21;s7s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N2O4+ |
All Atoms: | 46 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.0708 |
Area: | 469.478 |
Solvation: | -34.8077 |
Coulombic: | -13.3061 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 319.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.59 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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