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Chemical ID: 7150863
Chemical ID:
7150863
Name [?]:
2-[4-(4-ethoxy-3-methyl-benzoyl)-3-hydroxy-2-oxo-5-(p-tolyl)-5H-pyrrol-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CC[NH+](C)C)O
InChi [?]:
InChI=1/C25H30N2O4/c1-6-31-20-12-11-19(15-17(20)3)23(28)21-22(18-9-7-16(2)8-10-18)27(14-13-26(4)5)25(30)24(21)29/h7-12,15,22,29H,6,13-14H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,25,10,29,30,2,21,23,20,24,6,5,27,26,8,22,9,19,7,4,13,18,11,14,15,28,17,12,31,16,3/E:(4,5)(7,8)(9,10)/rA:31cCCOCCCCCCCCOCCCONCCCCCCCCCCN+CCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31N2O4+ |
All Atoms: | 62 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.6821 |
Area: | 664.787 |
Solvation: | -37.3018 |
Coulombic: | -19.0856 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.525 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.05 |
LogP (Chemaxon): | 0.8 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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