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Chemical ID: 5661418
Chemical ID:
5661418
Name [?]:
[4-[4-(dimethylammoniomethyleneamino)phenyl]sulfonylphenyl]iminomethyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)C=Nc1ccc(cc1)S(=O)(=O)c2ccc(cc2)N=C[NH+](C)C
InChi [?]:
InChI=1/C18H22N4O2S/c1-21(2)13-19-15-5-9-17(10-6-15)25(23,24)18-11-7-16(8-12-18)20-14-22(3)4/h5-14H,1-4H3/p+2
InChi Info:
AuxInfo=1/1/N:1,3,24,25,7,11,17,19,8,10,16,20,4,22,6,18,9,15,5,21,2,23,13,14,12/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:25.6/rA:25nCN+CCNCCCCCCSOOCCCCCCNCN+CC/rB:s1;s2;s2;w4;s5;s6;d7;s8;d9;d6s10;s9;d12;d12;s12;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N4O2S+2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -76.2743 |
Area: | 576.184 |
Solvation: | -90.6789 |
Coulombic: | 77.6104 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 360.475 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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