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Chemical ID: 5707486

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(cc3)F)[O-]

Chemical ID:

5707486

Name [?]:

(4-butoxy-3-methyl-phenyl)-[1-(2-dimethylammonioethyl)-2-(4-fluorophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(cc3)F)[O-]

InChi [?]:

InChI=1/C26H31FN2O4/c1-5-6-15-33-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(27)11-8-18)29(14-13-28(3)4)26(32)25(22)31/h7-12,16,23,30H,5-6,13-15H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,12,24,25,2,3,27,31,8,28,30,7,22,21,4,10,11,26,9,29,6,14,15,13,19,17,32,23,16,33,20,18,5/E:(3,4)(7,8)(10,11)/rA:33cCCCCOCCCCCCCCCCNCOCOCCN+CCCCCCCCFO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s23;s15;s26;d27;s28;d29;d26s30;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁FN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.0792
Area:	669.458
Solvation:	-57.8157
Coulombic:	-14.6808

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	454.534
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.06
LogP (Chemaxon):	0.84

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value