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Chemical ID: 7184568
Chemical ID:
7184568
Name [?]:
5-(4-chlorophenyl)-3-hydroxy-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Cl)CCC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C27H31ClN2O5/c1-2-16-35-22-10-6-20(7-11-22)25(31)23-24(19-4-8-21(28)9-5-19)30(27(33)26(23)32)13-3-12-29-14-17-34-18-15-29/h4-11,24,32H,2-3,12-18H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,27,20,24,7,9,21,23,6,10,28,26,30,34,3,31,33,19,8,22,5,13,18,11,14,15,25,29,17,12,35,16,32,4/E:(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/rA:35cCCCOCCCCCCCOCCCONCCCCCCCClCCCN+CCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s29;s30;s31;s32;s29s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32ClN2O5+ |
All Atoms: | 67 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.1686 |
Area: | 731.055 |
Solvation: | -38.445 |
Coulombic: | -26.2706 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 500.006 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.33 |
LogP (Chemaxon): | 0.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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