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Chemical ID: 7183610
Chemical ID:
7183610
Name [?]:
3-[4-(4-allyloxybenzoyl)-3-hydroxy-2-oxo-5-(4-pyridyl)-5H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccncc3
InChi [?]:
InChI=1/C24H27N3O4/c1-4-16-31-19-8-6-18(7-9-19)22(28)20-21(17-10-12-25-13-11-17)27(24(30)23(20)29)15-5-14-26(2)3/h4,6-13,21,29H,1,5,14-16H2,2-3H3/p+1
InChi Info:
AuxInfo=1/1/N:25,1,3,24,5,17,21,18,20,27,31,28,30,4,6,23,26,16,19,9,8,14,10,11,29,2,7,15,13,12,22/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:31cCN+CCCCNCCCCOOCOCCCCCCOCCCCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s8;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N3O4+ |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.0763 |
Area: | 672.244 |
Solvation: | -37.8824 |
Coulombic: | -24.6593 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 422.497 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.69 |
LogP (Chemaxon): | -1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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