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Chemical ID: 7213776
Chemical ID:
7213776
Name [?]:
benzyl-ethyl-[2-(o-tolylcarbamoyl)ethyl]ammonium
SMILES [?]:
CC[NH+](CCC(=O)Nc1ccccc1C)Cc2ccccc2
InChi [?]:
InChI=1/C19H24N2O/c1-3-21(15-17-10-5-4-6-11-17)14-13-19(22)20-18-12-8-7-9-16(18)2/h4-12H,3,13-15H2,1-2H3,(H,20,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,15,2,20,19,21,12,11,13,18,22,10,5,4,16,14,17,9,6,8,3,7/E:(5,6)(10,11)/rA:22cCCN+CCCONCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s3;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25N2O+ |
All Atoms: | 47 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -18.614 |
Area: | 534.26 |
Solvation: | -31.9705 |
Coulombic: | 8.91089 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 297.415 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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