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Chemical ID: 5699260
Chemical ID:
5699260
Name [?]:
None
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C2c3c(c4cc(ccc4[nH]3)OC)CC[NH2+]2
InChi [?]:
InChI=1/C22H26N2O3/c1-13(2)27-19-8-5-14(11-20(19)26-4)21-22-16(9-10-23-21)17-12-15(25-3)6-7-18(17)24-22/h5-8,11-13,21,23-24H,9-10H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,24,12,7,19,20,6,25,26,9,17,2,8,18,15,16,21,5,10,13,14,27,22,23,11,4/E:(1,2)/rA:27cCCCOCCCCCCOCCCCCCCCCCNOCCCN+/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s18;s23;s15;s25;s13s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N2O3+ |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -27.0102 |
Area: | 579.499 |
Solvation: | -41.4976 |
Coulombic: | 7.64651 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.461 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.4 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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