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Chemical ID: 5679465
Chemical ID:
5679465
Name [?]:
(4-methoxyphenyl)-[1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(c3ccc(cc3)OC)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4
InChi [?]:
InChI=1/C27H32N2O6/c1-3-15-35-22-6-4-5-20(18-22)24-23(25(30)19-7-9-21(33-2)10-8-19)26(31)27(32)29(24)12-11-28-13-16-34-17-14-28/h4-10,18,24,30H,3,11-17H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,21,2,7,8,6,15,19,16,18,29,28,31,35,3,32,34,10,14,9,17,5,12,11,13,23,25,30,27,22,24,26,20,33,4/E:(7,8)(9,10)(13,14)(16,17)/rA:35cCCCOCCCCCCCCCCCCCCCOCO-COCONCCN+CCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s13;s12;d23;s23;d25;s11s25;s27;s28;s29;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -41.7907 |
Area: | 702.928 |
Solvation: | -59.3639 |
Coulombic: | -23.5259 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 480.553 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.62 |
LogP (Chemaxon): | 0.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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