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Chemical ID: 5695203
Chemical ID:
5695203
Name [?]:
[1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)-methanolate
SMILES [?]:
CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4cccnc4)[O-]
InChi [?]:
InChI=1/C26H31N3O5/c1-2-15-34-21-8-6-19(7-9-21)24(30)22-23(20-5-3-10-27-18-20)29(26(32)25(22)31)12-4-11-28-13-16-33-17-14-28/h3,5-10,18,23,30H,2,4,11-17H2,1H3
InChi Info:
AuxInfo=1/1/N:1,2,30,20,29,7,9,6,10,31,21,19,23,27,3,24,26,33,8,28,5,12,13,11,17,15,32,22,14,34,18,16,25,4/E:(6,7)(8,9)(13,14)(16,17)/rA:34cCCCOCCCCCCCCCNCOCOCCCN+CCOCCCCCCNCO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s25;s22s26;s13;s28;d29;s30;d31;d28s32;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -41.619 |
Area: | 685.819 |
Solvation: | -58.7645 |
Coulombic: | -20.6981 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 465.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.81 |
LogP (Chemaxon): | -0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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