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Chemical ID: 5637333
Chemical ID:
5637333
Name [?]:
N-(1-adamantylmethyl)-3-(p-tolyl)adamantane-1-carboxamide
SMILES [?]:
Cc1ccc(cc1)C23CC4CC(C2)CC(C4)(C3)C(=O)NCC56CC7CC(C5)CC(C7)C6
InChi [?]:
InChI=1/C29H39NO/c1-19-2-4-25(5-3-19)28-13-23-9-24(14-28)16-29(15-23,17-28)26(31)30-18-27-10-20-6-21(11-27)8-22(7-20)12-27/h2-5,20-24H,6-18H2,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,25,28,30,11,27,23,31,9,13,16,14,17,21,2,26,24,29,10,12,5,18,22,8,15,20,19/E:(2,3)(4,5)(6,7,8)(10,11,12)(13,14)(15,16)(20,21,22)(23,24)/rA:31cCCCCCCCCCCCCCCCCCCONCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s8s12;s12;s14;s10s15;s8s15;s15;d18;s18;s20;s21;s22;s23;s24;s25;s22s26;s26;s28;s24s29;s22s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H39NO |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.5064 |
Area: | 607.855 |
Solvation: | -1.68993 |
Coulombic: | -24.9758 |
Bond Count [?]
All: | 37 |
Single: | 33 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.626 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.6 |
LogP (Chemaxon): | 6.24 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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