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Chemical ID: 5684283
Chemical ID:
5684283
Name [?]:
[1-(2-diethylammonioethyl)-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methyl-phenyl)-methanolate
SMILES [?]:
CC[NH+](CC)CCN1C(C(=C(c2ccc(c(c2)C)OC)[O-])C(=O)C1=O)c3cccnc3
InChi [?]:
InChI=1/C24H29N3O4/c1-5-26(6-2)12-13-27-21(18-8-7-11-25-15-18)20(23(29)24(27)30)22(28)17-9-10-19(31-4)16(3)14-17/h7-11,14-15,21,28H,5-6,12-13H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,5,18,20,2,4,28,27,13,14,29,6,7,17,31,16,12,26,15,10,9,11,22,24,30,3,8,21,23,25,19/E:(1,2)(5,6)/rA:31cCCN+CCCCNCCCCCCCCCCOCO-COCOCCCCNC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s11;s10;d22;s8s22;d24;s9;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -38.887 |
Area: | 615.707 |
Solvation: | -54.2797 |
Coulombic: | -15.9064 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.14 |
LogP (Chemaxon): | -1.35 |
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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