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Chemical ID: 7205736
Chemical ID:
7205736
Name [?]:
2-[3-(4-allyloxy-2-methyl-benzoyl)-4-hydroxy-2-(4-isopropylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OCC=C)c3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C30H38N2O4/c1-7-18-36-24-14-15-25(21(6)19-24)28(33)26-27(23-12-10-22(11-13-23)20(4)5)32(30(35)29(26)34)17-16-31(8-2)9-3/h7,10-15,19-20,27,34H,1,8-9,16-18H2,2-6H3/p+1
InChi Info:
AuxInfo=1/1/N:27,1,5,35,36,23,26,2,4,30,32,29,33,19,18,6,7,25,21,34,22,31,28,20,17,10,9,15,11,12,3,8,16,14,13,24/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:36cCCN+CCCCNCCCCOOCOCCCCCCCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;s24;s25;d26;s9;s28;d29;s30;d31;d28s32;s31;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H39N2O4+ |
All Atoms: | 75 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -17.7685 |
Area: | 694.69 |
Solvation: | -35.1357 |
Coulombic: | -22.6697 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 491.642 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.27 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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