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Chemical ID: 7121852
Chemical ID:
7121852
Name [?]:
(4-isopentyloxyphenyl)methylammonium
SMILES [?]:
CC(C)CCOc1ccc(cc1)C[NH3+]
InChi [?]:
InChI=1/C12H19NO/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-6,10H,7-9,13H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,9,11,8,12,4,5,13,2,10,7,14,6/E:(1,2)(3,4)(5,6)/rA:14nCCCCCOCCCCCCCN+/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H20NO+ |
All Atoms: | 34 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.652 |
Area: | 398.636 |
Solvation: | -41.6179 |
Coulombic: | 34.4552 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 194.293 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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