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Chemical ID: 6849270
Chemical ID:
6849270
Name [?]:
None
SMILES [?]:
CCCC[NH+](CCCC)Cc1c(ccc2c1oc(=O)c3c2CCC3)O
InChi [?]:
InChI=1/C21H29NO3/c1-3-5-12-22(13-6-4-2)14-18-19(23)11-10-16-15-8-7-9-17(15)21(24)25-20(16)18/h10-11,23H,3-9,12-14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,9,2,8,3,7,23,22,24,14,13,4,6,10,21,15,20,11,12,16,18,5,25,19,17/E:(1,2)(3,4)(5,6)(12,13)/rA:25nCCCCN+CCCCCCCCCCCOCOCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s15d20;s21;s22;s20s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30NO3+ |
All Atoms: | 55 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -15.151 |
Area: | 561.769 |
Solvation: | -29.1952 |
Coulombic: | -8.5164 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 344.468 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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