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Chemical ID: 5707169
Chemical ID:
5707169
Name [?]:
[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(4-pyridyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)-methanolate
SMILES [?]:
CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccncc3)[O-]
InChi [?]:
InChI=1/C24H29N3O4/c1-4-16-31-19-8-6-18(7-9-19)22(28)20-21(17-10-12-25-13-11-17)27(24(30)23(20)29)15-5-14-26(2)3/h6-13,21,28H,4-5,14-16H2,1-3H3
InChi Info:
AuxInfo=1/1/N:1,23,24,2,20,7,9,6,10,26,30,27,29,21,19,3,25,8,5,12,13,11,17,15,28,22,14,31,18,16,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:31cCCCOCCCCCCCCCNCOCOCCCN+CCCCCNCCO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s22;s13;s25;d26;s27;d28;d25s29;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.4672 |
Area: | 634.054 |
Solvation: | -58.3185 |
Coulombic: | -14.1854 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.21 |
LogP (Chemaxon): | -1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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