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Chemical ID: 5664486
Chemical ID:
5664486
Name [?]:
[1-(3-diethylammoniopropyl)-4,5-dioxo-2-(4-pyridyl)pyrrolidin-3-ylidene]-phenyl-methanolate
SMILES [?]:
CC[NH+](CC)CCCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3ccncc3
InChi [?]:
InChI=1/C23H27N3O3/c1-3-25(4-2)15-8-16-26-20(17-11-13-24-14-12-17)19(22(28)23(26)29)21(27)18-9-6-5-7-10-18/h5-7,9-14,20,27H,3-4,8,15-16H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,5,2,4,16,15,17,7,14,18,25,29,26,28,6,8,24,13,11,10,12,20,22,27,3,9,19,21,23/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/rA:29cCCN+CCCCCNCCCCCCCCCO-COCOCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s12;s11;d20;s9s20;d22;s10;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -41.1853 |
Area: | 586.256 |
Solvation: | -55.8417 |
Coulombic: | -7.32531 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 393.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.36 |
LogP (Chemaxon): | -2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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