ChemDB: Chemical Search
Download
Chemical ID: 7173357
Chemical ID:
7173357
Name [?]:
3-hydroxy-4-(4-isopropoxybenzoyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5-(3-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C26H31N3O5/c1-18(2)34-21-8-6-19(7-9-21)24(30)22-23(20-5-3-10-27-17-20)29(26(32)25(22)31)12-4-11-28-13-15-33-16-14-28/h3,5-10,17-18,23,31H,4,11-16H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,21,26,20,7,9,6,10,22,27,25,29,33,30,32,24,2,8,19,5,13,18,11,14,15,23,28,17,12,34,16,31,4/E:(1,2)(6,7)(8,9)(13,14)(15,16)/rA:34cCCCOCCCCCCCOCCCONCCCCCNCCCCN+CCOCCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;s27;s28;s29;s30;s31;s28s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N3O5+ |
All Atoms: | 66 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.8299 |
Area: | 693.216 |
Solvation: | -38.1603 |
Coulombic: | -29.5665 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 466.549 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.56 |
LogP (Chemaxon): | -0.87 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|