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Chemical ID: 4518973
Chemical ID:
4518973
Name [?]:
(3-diphenylamino-2-hydroxy-propyl)-isopropyl-dimethyl-ammonium
SMILES [?]:
CC(C)[N+](C)(C)CC(CN(c1ccccc1)c2ccccc2)O
InChi [?]:
InChI=1/C20H29N2O/c1-17(2)22(3,4)16-20(23)15-21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20,23H,15-16H2,1-4H3/q+1
InChi Info:
AuxInfo=1/0/N:1,3,5,6,14,20,13,15,19,21,12,16,18,22,9,7,2,11,17,8,10,4,23/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:22+1/rA:23cCCCN+CCCCCNCCCCCCCCCCCCO/rB:s1;s2;s2;s4;s4;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s10;s17;d18;s19;d20;d17s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H29N2O+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -16.0465 |
Area: | 521.383 |
Solvation: | -29.0811 |
Coulombic: | -1.11699 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 313.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.59 |
LogP (Chemaxon): | -0.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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