Chemical ID: 7150667

C[NH+](C)CCN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3ccccc3
Chemical ID:
7150667
Name [?]:
2-[4-[(4-chlorophenyl)-hydroxy-methylene]-2,3-dioxo-5-phenyl-pyrrolidin-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3ccccc3
InChi [?]:
InChI=1/C21H21ClN2O3/c1-23(2)12-13-24-18(14-6-4-3-5-7-14)17(20(26)21(24)27)19(25)15-8-10-16(22)11-9-15/h3-11,18,25H,12-13H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,25,24,26,23,27,11,15,12,14,4,5,22,10,13,8,7,9,18,20,16,2,6,17,19,21/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:27cCN+CCCNCCCCCCCCCClOCOCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s9;s8;d18;s6s18;d20;s7;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22ClN2O3+
All Atoms:49
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:-22.5301
Area:594.997
Solvation:-37.405
Coulombic:-12.3347
Bond Count [?]
All:29
Single:20
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:385.864
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.03
LogP (Chemaxon):-0.4

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Descriptor Annotations

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