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Chemical ID: 5704109
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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