Chemical ID: 5699865

CCCOc1ccc(cc1)C2C(=C(c3ccc(cc3)Cl)[O-])C(=O)C(=O)N2CC[NH+](C)C
Chemical ID:
5699865
Name [?]:
(4-chlorophenyl)-[1-(2-dimethylammonioethyl)-4,5-dioxo-2-(4-propoxyphenyl)-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(c3ccc(cc3)Cl)[O-])C(=O)C(=O)N2CC[NH+](C)C
InChi [?]:
InChI=1/C24H27ClN2O4/c1-4-15-31-19-11-7-16(8-12-19)21-20(22(28)17-5-9-18(25)10-6-17)23(29)24(30)27(21)14-13-26(2)3/h5-12,21,28H,4,13-15H2,1-3H3
InChi Info:
AuxInfo=1/1/N:1,30,31,2,15,19,7,9,16,18,6,10,28,27,3,8,14,17,5,12,11,13,22,24,20,29,26,21,23,25,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:31cCCCOCCCCCCCCCCCCCCCClO-COCONCCN+CC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s13;s12;d22;s22;d24;s11s24;s26;s27;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27ClN2O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:-40.5251
Area:670.995
Solvation:-57.3
Coulombic:-11.394
Bond Count [?]
All:33
Single:24
Double:9
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:442.935
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.73
LogP (Chemaxon):0.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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