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Chemical ID: 4656457
Chemical ID:
4656457
Name [?]:
N,N'-bis[(1-isopropyl-2-oxo-indolin-3-ylidene)amino]heptanediamide
SMILES [?]:
CC(C)N1c2ccccc2C(=NNC(=O)CCCCCC(=O)NN=C3c4ccccc4N(C3=O)C(C)C)C1=O
InChi [?]:
InChI=1/C29H34N6O4/c1-18(2)34-22-14-10-8-12-20(22)26(28(34)38)32-30-24(36)16-6-5-7-17-25(37)31-33-27-21-13-9-11-15-23(21)35(19(3)4)29(27)39/h8-15,18-19H,5-7,16-17H2,1-4H3,(H,30,36)(H,31,37)
InChi Info:
AuxInfo=1/1/N:1,3,36,37,18,17,19,8,28,7,29,9,27,6,30,16,20,2,35,10,26,5,31,14,21,11,25,38,33,13,23,12,24,4,32,15,22,39,34/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)/gE:(1,2)/rA:39nCCCNCCCCCCCNNCOCCCCCCONNCCCCCCCNCOCCCCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;s13;d14;s14;s16;s17;s18;s19;s20;d21;s21;s23;w24;s25;s26;d27;s28;d29;d26s30;s31;s25s32;d33;s32;s35;s35;s4s11;d38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H34N6O4 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9913 |
Area: | 840.928 |
Solvation: | -8.03193 |
Coulombic: | -71.0109 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 530.618 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 5.07 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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