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Chemical ID: 6528497
Chemical ID:
6528497
Name [?]:
diethyl-[2-(3-nitrophenyl)sulfonylaminoethyl]ammonium
SMILES [?]:
CC[NH+](CC)CCNS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H19N3O4S/c1-3-14(4-2)9-8-13-20(18,19)12-7-5-6-11(10-12)15(16)17/h5-7,10,13H,3-4,8-9H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,14,15,13,7,6,17,16,12,8,3,18,19,20,10,11,9/E:(1,2)(3,4)(16,17)(18,19)/CRV:15.5,20.6/rA:20nCCN+CCCCNSOOCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H20N3O4S+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.1551 |
Area: | 509.74 |
Solvation: | -40.8986 |
Coulombic: | 11.7277 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 302.371 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.34 |
LogP (Chemaxon): | 1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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