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Chemical ID: 5654331
Chemical ID:
5654331
Name [?]:
1-[3-[2-hydroxy-3-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)propoxy]phenoxy]-3-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)propan-2-ol
SMILES [?]:
c1cc(cc(c1)OCC(C[NH+]2CCCCC2)O)OCC(C[NH+]3CCCCC3)O
InChi [?]:
InChI=1/C22H36N2O4/c25-19(15-23-10-3-1-4-11-23)17-27-21-8-7-9-22(14-21)28-18-20(26)16-24-12-5-2-6-13-24/h7-9,14,19-20,25-26H,1-6,10-13,15-18H2/p+2
InChi Info:
AuxInfo=1/1/N:14,25,13,15,24,26,1,6,2,12,16,23,27,4,10,21,8,19,9,20,5,3,11,22,17,28,7,18/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:28cCCCCCCOCCCN+CCCCCOOCCCN+CCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s9;s3;s18;s19;s20;s21;s22;s23;s24;s25;s22s26;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H38N2O4+2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -60.5909 |
Area: | 659.674 |
Solvation: | -77.0827 |
Coulombic: | 24.3047 |
Bond Count [?]
All: | 30 |
Single: | 27 |
Double: | 3 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.548 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 1.94 |
LogP (Chemaxon): | 2.2 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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