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Chemical ID: 7456907

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4ccccc4

Chemical ID:

7456907

Name [?]:

(4-benzyloxyphenyl)-[1-(2-diethylammonioethyl)-4,5-dioxo-2-phenyl-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4ccccc4

InChi [?]:

InChI=1/C30H32N2O4/c1-3-31(4-2)19-20-32-27(23-13-9-6-10-14-23)26(29(34)30(32)35)28(33)24-15-17-25(18-16-24)36-21-22-11-7-5-8-12-22/h5-18,27,33H,3-4,19-21H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,5,2,4,23,34,22,24,33,35,21,25,32,36,13,17,14,16,6,7,19,20,31,12,15,10,9,11,27,29,3,8,26,28,30,18/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36cCCN+CCCCNCCCCCCCCCOCCCCCCCO-COCOCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;d21;s22;d23;d20s24;s11;s10;d27;s8s27;d29;s9;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂N₂O₄
All Atoms:	68
Heavy Atoms:	36
Chiral Atoms:	None

ZAP Information [?]

Total:	-37.2213
Area:	710.677
Solvation:	-54.9883
Coulombic:	-14.3946

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	10
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.88
LogP (Chemaxon):	None

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

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Chemical Mix	Source	External ID	Descriptor	Value