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Chemical ID: 4088353
Chemical ID:
4088353
Name [?]:
None
SMILES [?]:
C[N+]12CCc3cc(c(cc3C1Cc4ccc(c(c4C2)OC)OC)OC)OC
InChi [?]:
InChI=1/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1
InChi Info:
AuxInfo=1/0/N:1,23,27,25,21,14,15,4,3,12,6,9,19,13,5,10,18,11,16,7,8,17,2,22,26,24,20/CRV:23+1/rA:27cCN+CCCCCCCCCCCCCCCCCOCOCOCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;s13;d14;s15;d16;d13s17;s2s18;s17;s20;s16;s22;s8;s24;s7;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28NO4+ |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -21.0702 |
Area: | 547.704 |
Solvation: | -34.7628 |
Coulombic: | -1.49969 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.462 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.13 |
LogP (Chemaxon): | -1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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