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Chemical ID: 7461341
Chemical ID:
7461341
Name [?]:
[3-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-2-hydroxy-propyl]-isopropyl-ammonium
SMILES [?]:
CC(C)[NH2+]CC(COc1ccc2c(c1)c(c[nH]2)CCNC(=O)C)O
InChi [?]:
InChI=1/C18H27N3O3/c1-12(2)20-10-15(23)11-24-16-4-5-18-17(8-16)14(9-21-18)6-7-19-13(3)22/h4-5,8-9,12,15,20-21,23H,6-7,10-11H2,1-3H3,(H,19,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,3,23,10,11,18,19,14,16,5,7,2,21,15,6,9,13,12,20,4,17,22,24,8/E:(1,2)/rA:24cCCCN+CCCOCCCCCCCCNCCNCOCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;d15;s12s16;s15;s18;s19;s20;d21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28N3O3+ |
All Atoms: | 52 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.7044 |
Area: | 595.655 |
Solvation: | -38.5958 |
Coulombic: | -17.0134 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 334.433 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | 1.39 |
LogP (Chemaxon): | 1.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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