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Chemical ID: 7138105
Chemical ID:
7138105
Name [?]:
4-[hydroxy-(4-isobutoxy-3-methyl-phenyl)-methylene]-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5-(3-pyridyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccnc4)O
InChi [?]:
InChI=1/C27H33N3O5/c1-18(2)17-35-22-7-6-20(15-19(22)3)25(31)23-24(21-5-4-8-28-16-21)30(27(33)26(23)32)10-9-29-11-13-34-14-12-29/h4-8,15-16,18,24,31H,9-14,17H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:11,12,1,31,30,5,6,32,22,21,24,28,25,27,3,34,9,10,2,4,29,7,14,15,13,19,17,33,23,16,35,20,18,26,8/E:(1,2)(11,12)(13,14)/rA:35cCCCCCCCOCCCCCCCNCOCOCCN+CCOCCCCCCNCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s25;s26;s23s27;s15;s29;d30;s31;d32;d29s33;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N3O5+ |
All Atoms: | 69 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.5487 |
Area: | 730.539 |
Solvation: | -40.8122 |
Coulombic: | -26.8979 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 480.576 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.98 |
LogP (Chemaxon): | 0.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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