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Chemical ID: 3966367
Chemical ID:
3966367
Name [?]:
3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,12,39,43,10,41,21,17,27,20,22,18,26,25,24,16,28,4,6,37,33,5,32,3,7,36,34,8,35,13,30,19,23,14,31,2,11,38,42,9,40,15,29/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25,26,27)(28,29)(30,31)(32,33)(34,35)(36,37,38,39)(40,41)(42,43)/rA:43cCOCCCCCCOCOCCOOCCCNCCCNCCCCCOCOCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s19s24;s23;s26;s27;s28;s29;d30;s30;s32;d33;s34;d35;d32s36;s36;s38;s35;s40;s34;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H44N2O10 |
All Atoms: | 43 |
Heavy Atoms: | 43 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1643 |
Area: | 935.95 |
Solvation: | -12.2344 |
Coulombic: | -90.6148 |
Bond Count [?]
All: | 45 |
Single: | 37 |
Double: | 8 |
Rotors: | 18 |
Chiral: | 0 |
Rigid Segments: | 15 |
Chemical Properties
Molecular Weight: | 604.689 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 12 |
XLogP: | 2.96 |
LogP (Chemaxon): | 1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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