Chemical ID: 6676158

CCCCOC1C(C(C2C(O1)COC(O2)c3ccccc3)O)[N+](C)(C)C
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

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Descriptor Annotations

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