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Chemical ID: 5709582
Chemical ID:
5709582
Name [?]:
[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-(4-isopropoxyphenyl)-methanolate
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccnc3)[O-]
InChi [?]:
InChI=1/C24H29N3O4/c1-16(2)31-19-10-8-17(9-11-19)22(28)20-21(18-7-5-12-25-15-18)27(24(30)23(20)29)14-6-13-26(3)4/h5,7-12,15-16,21,28H,6,13-14H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,3,23,24,27,20,26,7,9,6,10,28,21,19,30,2,8,25,5,12,13,11,17,15,29,22,14,31,18,16,4/E:(1,2)(3,4)(8,9)(10,11)/rA:31cCCCOCCCCCCCCCNCOCOCCCN+CCCCCCNCO-/rB:s1;s2;s2;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: | -41.484 |
Area: | 640.917 |
Solvation: | -57.5069 |
Coulombic: | -14.9287 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 423.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.31 |
LogP (Chemaxon): | -2.01 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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