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Chemical ID: 6734708
Chemical ID:
6734708
Name [?]:
[3-(2-hydroxyethyl)-1-[2-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)ethyl]benzoimidazol-2-ylidene]ammonium
SMILES [?]:
c1ccc2c(c1)n(c(=[NH2+])n2CCO)CC[NH+]3CCCCC3
InChi [?]:
InChI=1/C16H24N4O/c17-16-19(11-10-18-8-4-1-5-9-18)14-6-2-3-7-15(14)20(16)12-13-21/h2-3,6-7,17,21H,1,4-5,8-13H2/p+2
InChi Info:
AuxInfo=1/1/N:19,1,2,18,20,6,3,17,21,15,14,11,12,5,4,8,9,16,7,10,13/E:(4,5)(8,9)/rA:21nCCCCCCNCN+NCCOCCN+CCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s4s8;s10;s11;s12;s7;s14;s15;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H26N4O+2 |
All Atoms: | 47 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -89.4491 |
Area: | 499.178 |
Solvation: | -101.929 |
Coulombic: | 31.93 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.404 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 3 |
XLogP: | 1.9 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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