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Chemical ID: 3967334
Chemical ID:
3967334
Name [?]:
None
SMILES [?]:
C[N+]1(CCc2cc(c(c-3c2C1Cc4c3c(c(cc4)OC)O)O)OC)C
InChi [?]:
InChI=1/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1
InChi Info:
AuxInfo=1/2/N:1,25,20,24,18,17,4,3,12,6,13,5,11,16,7,10,14,9,15,8,2,21,22,19,23/E:(1,2)/CRV:21+1,22-1/rA:25cCN+CCCCCCCCCCCCCCCCOCOOOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;s9s13;d14;s15;d16;d13s17;s16;s19;s15;s8;s7;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24NO4+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.032 |
Area: | 493.948 |
Solvation: | -35.3807 |
Coulombic: | -18.2476 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 342.409 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.83 |
LogP (Chemaxon): | -2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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