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Chemical ID: 5680149

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2C)OC)[O-])C(=O)C1=O)c3ccc(cc3)OCC

Chemical ID:

5680149

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2C)OC)[O-])C(=O)C1=O)c3ccc(cc3)OCC

InChi [?]:

InChI=1/C27H34N2O5/c1-6-28(7-2)15-16-29-24(19-9-11-20(12-10-19)34-8-3)23(26(31)27(29)32)25(30)22-14-13-21(33-5)17-18(22)4/h9-14,17,24,30H,6-8,15-16H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,5,34,18,20,2,4,33,27,31,28,30,14,13,6,7,16,17,26,29,15,12,10,9,11,22,24,3,8,21,23,25,19,32/E:(1,2)(6,7)(9,10)(11,12)/rA:34cCCN+CCCCNCCCCCCCCCCOCO-COCOCCCCCCOCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s15;s19;s11;s10;d22;s8s22;d24;s9;s26;d27;s28;d29;d26s30;s29;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-37.9393
Area:	667.847
Solvation:	-54.6355
Coulombic:	-18.8356

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	466.569
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.94
LogP (Chemaxon):	0.12

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