Chemical ID: 5665496

CCc1ccc(cc1)C2C(=C(c3ccc(c(c3)C)OCC(C)C)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
Chemical ID:
5665496
Name [?]:
[2-(4-ethylphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(4-isobutoxy-3-methyl-phenyl)-methanolate
SMILES [?]:
CCc1ccc(cc1)C2C(=C(c3ccc(c(c3)C)OCC(C)C)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
InChi [?]:
InChI=1/C30H32N2O4/c1-5-21-8-10-23(11-9-21)27-26(29(34)30(35)32(27)17-22-7-6-14-31-16-22)28(33)24-12-13-25(20(4)15-24)36-18-19(2)3/h6-16,19,27,33H,5,17-18H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,22,23,18,2,33,32,4,8,5,7,13,14,34,17,36,30,20,21,16,3,31,6,12,15,10,9,11,25,27,35,29,24,26,28,19/E:(2,3)(8,9)(10,11)/rA:36cCCCCCCCCCCCCCCCCCCOCCCCO-COCONCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s20;s21;s21;s11;s10;d25;s25;d27;s9s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H32N2O4
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:-41.3949
Area:728.409
Solvation:-59.6052
Coulombic:-32.3537
Bond Count [?]
All:39
Single:27
Double:12
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:484.586
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.13
LogP (Chemaxon):4.24

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