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Chemical ID: 7224143
Chemical ID:
7224143
Name [?]:
[3-(2-acetyl-4-butanoylamino-phenoxy)-2-hydroxy-propyl]-isopropyl-ammonium
SMILES [?]:
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(C[NH2+]C(C)C)O
InChi [?]:
InChI=1/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,23,15,2,3,8,9,12,19,17,21,13,7,18,11,10,4,20,6,14,24,5,16/E:(2,3)/rA:24cCCCCONCCCCCCCOCOCCCN+CCCO/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s10;s16;s17;s18;s19;s20;s21;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H29N2O4+ |
All Atoms: | 53 |
Heavy Atoms: | 24 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -23.8189 |
Area: | 594.085 |
Solvation: | -38.671 |
Coulombic: | -13.3696 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 11 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.68 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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