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Chemical ID: 7213304
Chemical ID:
7213304
Name [?]:
benzyl-[2-[(3,5-dimethoxyphenyl)carbamoyl]ethyl]-methyl-ammonium
SMILES [?]:
C[NH+](CCC(=O)Nc1cc(cc(c1)OC)OC)Cc2ccccc2
InChi [?]:
InChI=1/C19H24N2O3/c1-21(14-15-7-5-4-6-8-15)10-9-19(22)20-16-11-17(23-2)13-18(12-16)24-3/h4-8,11-13H,9-10,14H2,1-3H3,(H,20,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,15,17,22,21,23,20,24,4,3,13,9,11,18,19,8,12,10,5,7,2,6,14,16/E:(2,3)(5,6)(7,8)(11,12)(17,18)(23,24)/rA:24cCN+CCCONCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;s14;s10;s16;s2;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25N2O3+ |
All Atoms: | 49 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.5738 |
Area: | 564.091 |
Solvation: | -35.6761 |
Coulombic: | -2.87609 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 329.413 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.5 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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