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Chemical ID: 5672776
Chemical ID:
5672776
Name [?]:
(4-isobutoxy-3-methyl-phenyl)-[1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4cccnc4)[O-]
InChi [?]:
InChI=1/C28H35N3O5/c1-19(2)18-36-23-8-7-21(16-20(23)3)26(32)24-25(22-6-4-9-29-17-22)31(28(34)27(24)33)11-5-10-30-12-14-35-15-13-30/h4,6-9,16-17,19,25,32H,5,10-15,18H2,1-3H3
InChi Info:
AuxInfo=1/1/N:11,12,1,32,22,31,5,6,33,23,21,25,29,26,28,3,35,9,10,2,4,30,7,14,15,13,19,17,34,24,16,36,20,18,27,8/E:(1,2)(12,13)(14,15)/rA:36cCCCCCCCOCCCCCCCNCOCOCCCN+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;s27;s24s28;s15;s30;d31;s32;d33;d30s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35N3O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -41.2206 |
Area: | 724.792 |
Solvation: | -59.3404 |
Coulombic: | -20.2608 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 493.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.33 |
LogP (Chemaxon): | -0.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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