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Chemical ID: 7452199
Chemical ID:
7452199
Name [?]:
(4-benzyloxyphenyl)-[1-(3-dimethylammoniopropyl)-2-(4-hydroxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4ccc(cc4)O
InChi [?]:
InChI=1/C29H30N2O5/c1-30(2)17-6-18-31-26(21-9-13-23(32)14-10-21)25(28(34)29(31)35)27(33)22-11-15-24(16-12-22)36-19-20-7-4-3-5-8-20/h3-5,7-16,26,32-33H,6,17-19H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,22,21,23,5,20,24,31,35,12,16,32,34,13,15,4,6,18,19,30,11,33,14,9,8,10,26,28,2,7,36,25,27,29,17/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:36cCN+CCCCNCCCCCCCCCOCCCCCCCO-COCOCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;d20;s21;d22;d19s23;s10;s9;d26;s7s26;d28;s8;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O5 |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -40.8025 |
Area: | 723.759 |
Solvation: | -58.8965 |
Coulombic: | -28.0712 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 486.559 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.98 |
LogP (Chemaxon): | 0.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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