Chemical ID: 5696094

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)Cl)[O-])C(=O)C1=O)c3cccnc3
Chemical ID:
5696094
Name [?]:
(4-chlorophenyl)-[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)Cl)[O-])C(=O)C1=O)c3cccnc3
InChi [?]:
InChI=1/C21H22ClN3O3/c1-24(2)11-4-12-25-18(15-5-3-10-23-13-15)17(20(27)21(25)28)19(26)14-6-8-16(22)9-7-14/h3,5-10,13,18,26H,4,11-12H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,25,5,24,12,16,13,15,26,4,6,28,11,23,14,9,8,10,19,21,17,27,2,7,18,20,22/E:(1,2)(6,7)(8,9)/rA:28cCN+CCCCNCCCCCCCCCClO-COCOCCCCNC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s10;s9;d19;s7s19;d21;s8;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22ClN3O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:-42.3822
Area:575.658
Solvation:-56.7736
Coulombic:-7.77044
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:399.871
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.14
LogP (Chemaxon):-2.24

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Descriptor Annotations

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