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Chemical ID: 5689431
Chemical ID:
5689431
Name [?]:
[1-(2-diethylammonioethyl)-4,5-dioxo-2-(4-tert-butylphenyl)-pyrrolidin-3-ylidene]-(4-methoxy-2-methyl-phenyl)-methanolate
SMILES [?]:
CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2C)OC)[O-])C(=O)C1=O)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C29H38N2O4/c1-8-30(9-2)16-17-31-25(20-10-12-21(13-11-20)29(4,5)6)24(27(33)28(31)34)26(32)23-15-14-22(35-7)18-19(23)3/h10-15,18,25,32H,8-9,16-17H2,1-7H3
InChi Info:
AuxInfo=1/1/N:1,5,18,33,34,35,20,2,4,27,31,28,30,14,13,6,7,16,17,26,29,15,12,10,9,11,22,24,32,3,8,21,23,25,19/E:(1,2)(4,5,6)(8,9)(10,11)(12,13)/rA:35cCCN+CCCCNCCCCCCCCCCOCO-COCOCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s15;s19;s11;s10;d22;s8s22;d24;s9;s26;d27;s28;d29;d26s30;s29;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -37.4882 |
Area: | 672.343 |
Solvation: | -54.2968 |
Coulombic: | -13.1112 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 478.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.42 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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