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Chemical ID: 7456275
Chemical ID:
7456275
Name [?]:
(4-isopropoxyphenyl)-[1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccnc4)[O-]
InChi [?]:
InChI=1/C25H29N3O5/c1-17(2)33-20-7-5-18(6-8-20)23(29)21-22(19-4-3-9-26-16-19)28(25(31)24(21)30)11-10-27-12-14-32-15-13-27/h3-9,16-17,22,29H,10-15H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,29,28,7,9,6,10,30,20,19,22,26,23,25,32,2,8,27,5,12,13,11,17,15,31,21,14,33,18,16,24,4/E:(1,2)(5,6)(7,8)(12,13)(14,15)/rA:33cCCCOCCCCCCCCCNCOCOCCN+CCOCCCCCCNCO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s21s25;s13;s27;d28;s29;d30;d27s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O5 |
All Atoms: | 62 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -40.6202 |
Area: | 653.591 |
Solvation: | -56.96 |
Coulombic: | -21.283 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 451.515 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.55 |
LogP (Chemaxon): | -0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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