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Chemical ID: 4684153
Chemical ID:
4684153
Name [?]:
2-butylsulfanyl-N-(1,3-dimethylbutyl)-N'-phenyl-benzene-1,4-diamine
SMILES [?]:
CCCCSc1cc(ccc1NC(C)CC(C)C)Nc2ccccc2
InChi [?]:
InChI=1/C22H32N2S/c1-5-6-14-25-22-16-20(24-19-10-8-7-9-11-19)12-13-21(22)23-18(4)15-17(2)3/h7-13,16-18,23-24H,5-6,14-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,17,18,14,2,3,23,22,24,21,25,9,10,4,15,7,16,13,20,8,11,6,12,19,5/E:(2,3)(8,9)(10,11)/rA:25cCCCCSCCCCCCNCCCCCCNCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s13;s15;s16;s16;s8;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H32N2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.18 |
Area: | 627.976 |
Solvation: | -1.51936 |
Coulombic: | -27.4431 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.569 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 6.8 |
LogP (Chemaxon): | 6.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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