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Chemical ID: 4666651
Chemical ID:
4666651
Name [?]:
2-[2-[bis[2-[(2-hydroxyphenyl)methylamino]ethyl]amino]ethylaminomethyl]phenol
SMILES [?]:
c1ccc(c(c1)CNCCN(CCNCc2ccccc2O)CCNCc3ccccc3O)O
InChi [?]:
InChI=1/C27H36N4O3/c32-25-10-4-1-7-22(25)19-28-13-16-31(17-14-29-20-23-8-2-5-11-26(23)33)18-15-30-21-24-9-3-6-12-27(24)34/h1-12,28-30,32-34H,13-21H2
InChi Info:
AuxInfo=1/0/N:1,18,29,2,19,30,6,17,28,3,20,31,9,13,24,10,12,23,7,15,26,5,16,27,4,21,32,8,14,25,11,34,22,33/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(32,33,34)/rA:34nCCCCCCCNCCNCCNCCCCCCCOCCNCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s11;s23;s24;s25;s26;s27;d28;s29;d30;d27s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H36N4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5707 |
Area: | 796.825 |
Solvation: | -5.34996 |
Coulombic: | -82.7171 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.6 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 7 |
XLogP: | 2.82 |
LogP (Chemaxon): | 2.44 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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