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Chemical ID: 5701010
Chemical ID:
5701010
Name [?]:
[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(p-tolyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)-methanolate
SMILES [?]:
Cc1ccc(cc1)C2C(=C(c3ccc(cc3)OC)[O-])C(=O)C(=O)N2CCC[NH+](C)C
InChi [?]:
InChI=1/C24H28N2O4/c1-16-6-8-17(9-7-16)21-20(22(27)18-10-12-19(30-4)13-11-18)23(28)24(29)26(21)15-5-14-25(2)3/h6-13,21,27H,5,14-15H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,29,30,18,26,3,7,4,6,12,16,13,15,27,25,2,5,11,14,9,8,10,20,22,28,24,19,21,23,17/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:30cCCCCCCCCCCCCCCCCOCO-COCONCCCN+CC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s10;s9;d20;s20;d22;s8s22;s24;s25;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -43.031 |
Area: | 634.985 |
Solvation: | -58.9057 |
Coulombic: | -9.51676 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.49 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.12 |
LogP (Chemaxon): | -0.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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