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Chemical ID: 5721209

C[NH+](C)CCCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4ccccc4F

Chemical ID:

5721209

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(2-fluorophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)methanolate

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4ccccc4F

InChi [?]:

InChI=1/C24H25FN2O5/c1-26(2)10-5-11-27-21(16-6-3-4-7-17(16)25)20(23(29)24(27)30)22(28)15-8-9-18-19(14-15)32-13-12-31-18/h3-4,6-9,14,21,28H,5,10-13H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,28,29,5,27,30,12,13,4,6,19,18,16,11,26,31,14,15,9,8,10,22,24,32,2,7,21,23,25,20,17/E:(1,2)/rA:32cCN+CCCCNCCCCCCCCCOCCOO-COCOCCCCCCF/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s10;s9;d22;s7s22;d24;s8;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅FN₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.4383
Area:	600.177
Solvation:	-57.4427
Coulombic:	-24.5242

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	440.464
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.55
LogP (Chemaxon):	-1.97

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value