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Chemical ID: 5937959
Chemical ID:
5937959
Name [?]:
N-benzyl-N-[[1-(o-tolylmethyl)pyrrol-2-yl]methyl]hexanamide
SMILES [?]:
CCCCCC(=O)N(Cc1ccccc1)Cc2cccn2Cc3ccccc3C
InChi [?]:
InChI=1/C26H32N2O/c1-3-4-6-17-26(29)28(19-23-13-7-5-8-14-23)21-25-16-11-18-27(25)20-24-15-10-9-12-22(24)2/h5,7-16,18H,3-4,6,17,19-21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,3,13,4,12,14,26,25,19,27,11,15,24,18,5,20,9,22,16,28,10,23,17,6,21,8,7/E:(7,8)(13,14)/rA:29nCCCCCCONCCCCCCCCCCCCNCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s21;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N2O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5425 |
Area: | 650.524 |
Solvation: | -2.7206 |
Coulombic: | -25.7046 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.545 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.49 |
LogP (Chemaxon): | 6.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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