Chemical ID: 7150704

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3)CC[NH+]4CCOCC4)O
Chemical ID:
7150704
Name [?]:
3-hydroxy-4-(4-methoxybenzoyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5-phenyl-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3)CC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C24H26N2O5/c1-30-19-9-7-18(8-10-19)22(27)20-21(17-5-3-2-4-6-17)26(24(29)23(20)28)12-11-25-13-15-31-16-14-25/h2-10,21,28H,11-16H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,5,7,4,8,24,23,26,30,27,29,17,6,3,11,16,9,12,13,25,15,10,31,14,2,28/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/rA:31cCOCCCCCCCOCCCONCCCCCCCCCN+CCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s15;s23;s24;s25;s26;s27;s28;s25s29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27N2O5+
All Atoms:58
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:-22.4366
Area:637.167
Solvation:-38.3658
Coulombic:-24.9695
Bond Count [?]
All:34
Single:25
Double:9
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:423.482
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.57
LogP (Chemaxon):0.33

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue