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Chemical ID: 7200435
Chemical ID:
7200435
Name [?]:
dimethyl-[2-[4-(2-methyl-4-propoxy-benzoyl)-2,3-dioxo-5-(3-phenoxyphenyl)-pyrrolidin-1-yl]ethyl]ammonium
SMILES [?]:
CCCOc1ccc(c(c1)C)C(=O)C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)Oc4ccccc4
InChi [?]:
InChI=1/C31H34N2O5/c1-5-18-37-24-14-15-26(21(2)19-24)29(34)27-28(33(17-16-32(3)4)31(36)30(27)35)22-10-9-13-25(20-22)38-23-11-7-6-8-12-23/h6-15,19-20,27-28H,5,16-18H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,11,24,25,2,36,35,37,28,27,34,38,29,6,7,22,21,3,10,31,9,26,33,5,30,8,14,15,12,19,17,23,16,13,20,18,4,32/E:(3,4)(7,8)(11,12)/rA:38cCCCOCCCCCCCCOCCNCOCOCCN+CCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s23;s15;s26;d27;s28;d29;d26s30;s30;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H35N2O5+ |
All Atoms: | 73 |
Heavy Atoms: | 38 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -18.7096 |
Area: | 782.551 |
Solvation: | -38.2734 |
Coulombic: | -19.1111 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 515.62 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.47 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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