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Chemical ID: 6915247
Chemical ID:
6915247
Name [?]:
None
SMILES [?]:
Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
InChi [?]:
InChI=1/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2
InChi Info:
AuxInfo=1/6/N:38,42,36,43,35,1,37,41,30,18,31,19,27,8,4,23,11,39,28,2,10,40,29,17,12,26,7,3,9,5,24,16,32,20,13,6,25,15,33,34,21,22;14/E:(39,40)(41,42);/rA:43cCCCCCN+CCCCCCNMg4NCCCCCOOCCN+CCCCCCCOOCCCCCCCCC/rB:s1;s2;d3;s4;d5;s6;d7;s8;d9;s10;d11;s9s12;s6s13;s3s14;s15;d2s16;s17;s18;s19;d20;s20;d16;s23;s14d24;s25;s12d26;s26;s24d28;s29;s30;s31;d32;s32;s28;s11;s10;d37;s7;s5d39;s40;d41;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C34H32MgN4O4+2 |
All Atoms: | 75 |
Heavy Atoms: | 43 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 42.5894 |
Area: | 835.109 |
Solvation: | 21.7117 |
Coulombic: | None |
Bond Count [?]
All: | 50 |
Single: | 35 |
Double: | 15 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 584.947 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.33 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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