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Chemical ID: 7213039
Chemical ID:
7213039
Name [?]:
butyl-[2-[(4-chlorophenyl)carbamoyl]ethyl]-methyl-ammonium
SMILES [?]:
CCCC[NH+](C)CCC(=O)Nc1ccc(cc1)Cl
InChi [?]:
InChI=1/C14H21ClN2O/c1-3-4-10-17(2)11-9-14(18)16-13-7-5-12(15)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)/p+1
InChi Info:
AuxInfo=1/1/N:1,6,2,3,14,16,13,17,8,4,7,15,12,9,18,11,5,10/E:(5,6)(7,8)/rA:18cCCCCN+CCCCONCCCCCCCl/rB:s1;s2;s3;s4;s5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22ClN2O+ |
All Atoms: | 40 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.1993 |
Area: | 500.048 |
Solvation: | -33.7005 |
Coulombic: | 10.7273 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 269.79 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.93 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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