Chemical ID: 7180216

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)C)O
Chemical ID:
7180216
Name [?]:
3-[4-[hydroxy-(4-propoxyphenyl)-methylene]-2,3-dioxo-5-(p-tolyl)pyrrolidin-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)C)O
InChi [?]:
InChI=1/C26H32N2O4/c1-5-17-32-21-13-11-20(12-14-21)24(29)22-23(19-9-7-18(2)8-10-19)28(26(31)25(22)30)16-6-15-27(3)4/h7-14,23,29H,5-6,15-17H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,31,23,24,2,20,27,29,26,30,7,9,6,10,21,19,3,28,25,8,5,12,13,11,17,15,22,14,32,18,16,4/E:(3,4)(7,8)(9,10)(11,12)(13,14)/rA:32cCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s22;s13;s25;d26;s27;d28;d25s29;s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H33N2O4+
All Atoms:65
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:-20.0442
Area:668.99
Solvation:-36.7689
Coulombic:-21.8561
Bond Count [?]
All:34
Single:25
Double:9
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:437.551
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.9
LogP (Chemaxon):-0.02

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Descriptor Annotations

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