Chemical ID: 7205736

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OCC=C)c3ccc(cc3)C(C)C
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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