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Chemical ID: 5653540
Chemical ID:
5653540
Name [?]:
[1-(3-diethylammoniopropyl)-2-(4-isopropoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isopropoxyphenyl)-methanolate
SMILES [?]:
CC[NH+](CC)CCCN1C(C(=C(c2ccc(cc2)OC(C)C)[O-])C(=O)C1=O)c3ccc(cc3)OC(C)C
InChi [?]:
InChI=1/C30H40N2O5/c1-7-31(8-2)18-9-19-32-27(22-10-14-24(15-11-22)36-20(3)4)26(29(34)30(32)35)28(33)23-12-16-25(17-13-23)37-21(5)6/h10-17,20-21,27,33H,7-9,18-19H2,1-6H3
InChi Info:
AuxInfo=1/1/N:1,5,36,37,21,22,2,4,7,29,33,14,18,30,32,15,17,6,8,35,20,28,13,31,16,11,10,12,24,26,3,9,23,25,27,34,19/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/rA:37cCCN+CCCCCNCCCCCCCCCOCCCO-COCOCCCCCCOCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;s20;s12;s11;d24;s9s24;d26;s10;s28;d29;s30;d31;d28s32;s31;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -36.5854 |
Area: | 744.77 |
Solvation: | -55.2047 |
Coulombic: | -20.7296 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 508.649 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.21 |
LogP (Chemaxon): | 0.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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