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Chemical ID: 6676158
Chemical ID:
6676158
Name [?]:
(8-butoxy-10-hydroxy-3-phenyl-2,4,7-trioxabicyclo[4.4.0]dec-9-yl)-trimethyl-ammonium
SMILES [?]:
CCCCOC1C(C(C2C(O1)COC(O2)c3ccccc3)O)[N+](C)(C)C
InChi [?]:
InChI=1/C20H32NO5/c1-5-6-12-23-20-16(21(2,3)4)17(22)18-15(25-20)13-24-19(26-18)14-10-8-7-9-11-14/h7-11,15-20,22H,5-6,12-13H2,1-4H3/q+1
InChi Info:
AuxInfo=1/0/N:1,24,25,26,2,3,19,18,20,17,21,4,12,16,10,7,8,9,14,6,23,22,5,13,11,15/E:(2,3,4)(8,9)(10,11)/CRV:21+1/rA:26cCCCCOCCCCCOCOCOCCCCCCON+CCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s6s10;s10;s12;s13;s9s14;s14;s16;d17;s18;d19;d16s20;s8;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H32NO5+ |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | -15.8277 |
Area: | 572.383 |
Solvation: | -30.1373 |
Coulombic: | -32.8515 |
Bond Count [?]
All: | 28 |
Single: | 25 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.472 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.52 |
LogP (Chemaxon): | -1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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