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Chemical ID: 5735925
Chemical ID:
5735925
Name [?]:
[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(p-tolyl)pyrrolidin-3-ylidene]-(4-isobutoxy-2-methyl-phenyl)-methanolate
SMILES [?]:
Cc1ccc(cc1)C2C(=C(c3ccc(cc3C)OCC(C)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C
InChi [?]:
InChI=1/C28H36N2O4/c1-18(2)17-34-22-12-13-23(20(4)16-22)26(31)24-25(21-10-8-19(3)9-11-21)30(28(33)27(24)32)15-7-14-29(5)6/h8-13,16,18,25,31H,7,14-15,17H2,1-6H3
InChi Info:
AuxInfo=1/1/N:21,22,1,17,33,34,30,3,7,4,6,13,12,31,29,15,19,20,2,16,5,14,11,9,8,10,24,26,32,28,23,25,27,18/E:(1,2)(5,6)(8,9)(10,11)/rA:34cCCCCCCCCCCCCCCCCCOCCCCO-COCONCCCN+CC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;s11;d12;s13;d14;d11s15;s16;s14;s18;s19;s20;s20;s10;s9;d24;s24;d26;s8s26;s28;s29;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -40.8571 |
Area: | 716.845 |
Solvation: | -58.7782 |
Coulombic: | -9.35443 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 464.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.63 |
LogP (Chemaxon): | 0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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