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Chemical ID: 6779684
Chemical ID:
6779684
Name [?]:
3-azaniumylpropyl-benzyl-ethyl-ammonium
SMILES [?]:
CC[NH+](CCC[NH3+])Cc1ccccc1
InChi [?]:
InChI=1/C12H20N2/c1-2-14(10-6-9-13)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,13H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,2,12,11,13,5,10,14,6,4,8,9,7,3/E:(4,5)(7,8)/rA:14cCCN+CCCN+CCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3;s8;s9;d10;s11;d12;d9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H22N2+2 |
All Atoms: | 36 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -92.1961 |
Area: | 400.333 |
Solvation: | -102.204 |
Coulombic: | 105.013 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 194.317 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.78 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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