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Chemical ID: 5707240

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCC=C)[O-])C(=O)C1=O)c3ccc(cc3)N(=O)=O

Chemical ID:

5707240

Name [?]:

(4-allyloxyphenyl)-[1-(3-dimethylammoniopropyl)-2-(4-nitrophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCC=C)[O-])C(=O)C1=O)c3ccc(cc3)N(=O)=O

InChi [?]:

InChI=1/C25H27N3O6/c1-4-16-34-20-12-8-18(9-13-20)23(29)21-22(17-6-10-19(11-7-17)28(32)33)27(25(31)24(21)30)15-5-14-26(2)3/h4,6-13,22,29H,1,5,14-16H2,2-3H3

InChi Info:

AuxInfo=1/1/N:20,1,3,19,5,27,31,12,16,28,30,13,15,4,6,18,26,11,29,14,9,8,10,22,24,2,7,32,21,23,25,33,34,17/E:(2,3)(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:28.5/rA:34cCN+CCCCNCCCCCCCCCOCCCO-COCOCCCCCCNOO/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s10;s9;d22;s7s22;d24;s8;s26;d27;s28;d29;d26s30;s29;d32;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₃O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-46.8696
Area:	695.489
Solvation:	-64.2569
Coulombic:	-22.4712

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	465.499
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.19
LogP (Chemaxon):	-0.89

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