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Chemical ID: 6717956
Chemical ID:
6717956
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c3c4n2CC[NH+](C4CCC3)CC(C[NH2+]C(C)C)O
InChi [?]:
InChI=1/C21H31N3O/c1-14(2)22-12-16(25)13-23-9-10-24-19-8-7-15(3)11-18(19)17-5-4-6-20(23)21(17)24/h7-8,11,14,16,20,22,25H,4-6,9-10,12-13H2,1-3H3/p+2
InChi Info:
AuxInfo=1/1/N:23,24,1,16,17,15,3,4,12,11,7,20,18,22,2,19,8,6,5,14,9,21,13,10,25/E:(1,2)/rA:25cCCCCCCCCCNCCN+CCCCCCCN+CCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s10;s11;s12;s9s13;s14;s15;s8s16;s13;s18;s19;s20;s21;s22;s22;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H33N3O+2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -80.843 |
Area: | 559.895 |
Solvation: | -94.8404 |
Coulombic: | 75.9764 |
Bond Count [?]
All: | 28 |
Single: | 24 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.506 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 3 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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