ChemDB: Chemical Search
Download
Chemical ID: 6744819
Chemical ID:
6744819
Name [?]:
5-(4-dimethylaminophenyl)-3-hydroxy-4-(4-methylbenzoyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(C)C)CC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C26H31N3O4/c1-18-4-6-20(7-5-18)24(30)22-23(19-8-10-21(11-9-19)27(2)3)29(26(32)25(22)31)13-12-28-14-16-33-17-15-28/h4-11,23,31H,12-17H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,23,24,3,7,4,6,17,21,18,20,26,25,28,32,29,31,2,16,5,19,10,15,8,11,12,22,27,14,9,33,13,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:33cCCCCCCCCOCCCONCCCCCCCNCCCCN+CCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s14;s25;s26;s27;s28;s29;s30;s27s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N3O4+ |
All Atoms: | 65 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.2325 |
Area: | 684.991 |
Solvation: | -37.3573 |
Coulombic: | -24.0631 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 450.55 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.3 |
LogP (Chemaxon): | 1.45 |
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 |
---|