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Chemical ID: 7184612
Chemical ID:
7184612
Name [?]:
3-[3-(4-allyloxybenzoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H27N3O6/c1-4-16-34-20-12-8-18(9-13-20)23(29)21-22(17-6-10-19(11-7-17)28(32)33)27(25(31)24(21)30)15-5-14-26(2)3/h4,6-13,22,30H,1,5,14-16H2,2-3H3/p+1
InChi Info:
AuxInfo=1/1/N:25,1,3,24,5,27,31,17,21,28,30,18,20,4,6,23,26,16,29,19,9,8,14,10,11,2,7,32,15,13,12,33,34,22/E:(2,3)(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:28.5/rA:34cCN+CCCCNCCCCOOCOCCCCCCOCCCCCCCCCN+OO-/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;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N3O6+ |
All Atoms: | 62 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -27.3059 |
Area: | 724.976 |
Solvation: | -45.4303 |
Coulombic: | -29.7836 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 466.506 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.71 |
LogP (Chemaxon): | -0.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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