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Chemical ID: 6179503
Chemical ID:
6179503
Name [?]:
N-[4-(1-adamantyl)phenyl]-3,5,7-trimethyl-adamantane-1-carboxamide
SMILES [?]:
CC12CC3(CC(C1)(CC(C2)(C3)C(=O)Nc4ccc(cc4)C56CC7CC(C5)CC(C7)C6)C)C
InChi [?]:
InChI=1/C30H41NO/c1-26-14-27(2)16-28(3,15-26)19-30(17-26,18-27)25(32)31-24-6-4-23(5-7-24)29-11-20-8-21(12-29)10-22(9-20)13-29/h4-7,20-22H,8-19H2,1-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,31,32,17,19,16,20,24,27,29,26,22,30,7,3,5,10,8,11,25,23,28,18,15,12,2,6,4,21,9,14,13/E:(1,2,3)(4,5)(6,7)(8,9,10)(11,12,13)(14,15,16)(17,18,19)(20,21,22)(26,27,28)/rA:32nCCCCCCCCCCCCONCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s2s9;s4s9;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;s24;s21s25;s25;s27;s23s28;s21s28;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H41NO |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9284 |
Area: | 621.954 |
Solvation: | -1.62048 |
Coulombic: | -24.5356 |
Bond Count [?]
All: | 38 |
Single: | 34 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 431.653 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.97 |
LogP (Chemaxon): | 7.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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