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Chemical ID: 4952327
Chemical ID:
4952327
Name [?]:
trimethyl-[1-methyl-3-(methylcarbamoyl)-3,3-diphenyl-propyl]-ammonium
SMILES [?]:
CC(CC(c1ccccc1)(c2ccccc2)C(=O)NC)[N+](C)(C)C
InChi [?]:
InChI=1/C21H28N2O/c1-17(23(3,4)5)16-21(20(24)22-2,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,16H2,1-5H3/p+1
InChi Info:
AuxInfo=1/5/N:1,20,22,23,24,8,14,7,9,13,15,6,10,12,16,3,2,5,11,17,4,19,21,18/E:(3,4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:23+1,24-1/rA:24cCCCCCCCCCCCCCCCCCONCN+CCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s4;s11;d12;s13;d14;d11s15;s4;d17;s17;s19;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N2O+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -16.4001 |
Area: | 511.223 |
Solvation: | -29.1807 |
Coulombic: | -0.622161 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 325.468 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.59 |
LogP (Chemaxon): | -0.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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