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Chemical ID: 7195446
Chemical ID:
7195446
Name [?]:
butyl-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]ammonium
SMILES [?]:
CCCC[NH2+]CCC[NH+]1CCOCC1
InChi [?]:
InChI=1/C11H24N2O/c1-2-3-5-12-6-4-7-13-8-10-14-11-9-13/h12H,2-11H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,2,3,7,4,6,8,10,14,11,13,5,9,12/E:(8,9)(10,11)/rA:14nCCCCN+CCCN+CCOCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H26N2O+2 |
All Atoms: | 40 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -89.2957 |
Area: | 423.48 |
Solvation: | -99.8828 |
Coulombic: | 93.8035 |
Bond Count [?]
All: | 14 |
Single: | 14 |
Double: | 0 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 202.337 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.99 |
LogP (Chemaxon): | 0.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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