Chemical ID: 5704109

CC[NH+](CC)CCCN1C(C(=C(c2cccc(c2)OC)[O-])C(=O)C1=O)c3ccc(cc3)C(C)C
Chemical ID:
5704109
Name [?]:
[1-(3-diethylammoniopropyl)-2-(4-isopropylphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(3-methoxyphenyl)-methanolate
SMILES [?]:
CC[NH+](CC)CCCN1C(C(=C(c2cccc(c2)OC)[O-])C(=O)C1=O)c3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C28H36N2O4/c1-6-29(7-2)16-9-17-30-25(21-14-12-20(13-15-21)19(3)4)24(27(32)28(30)33)26(31)22-10-8-11-23(18-22)34-5/h8,10-15,18-19,25,31H,6-7,9,16-17H2,1-5H3
InChi Info:
AuxInfo=1/1/N:1,5,33,34,20,2,4,15,7,14,16,28,30,27,31,6,8,18,32,29,26,13,17,11,10,12,22,24,3,9,21,23,25,19/E:(1,2)(3,4)(6,7)(12,13)(14,15)/rA:34cCCN+CCCCCNCCCCCCCCCOCO-COCOCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s12;s11;d22;s9s22;d24;s10;s26;d27;s28;d29;d26s30;s29;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H36N2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:-40.7298
Area:663.177
Solvation:-57.3093
Coulombic:-11.009
Bond Count [?]
All:36
Single:27
Double:9
Rotors:10
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:464.597
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.93
LogP (Chemaxon):0.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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