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Chemical ID: 5670752

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

Chemical ID:

5670752

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C29H36N2O5/c1-5-20-36-24-14-10-21(11-15-24)26-25(27(32)22-12-16-23(17-13-22)35-8-4)28(33)29(34)31(26)19-9-18-30(6-2)7-3/h5,10-17,26,32H,1,6-9,18-20H2,2-4H3

InChi Info:

AuxInfo=1/1/N:36,1,5,21,35,2,4,20,7,28,32,14,18,29,31,15,17,6,8,34,27,13,16,30,11,10,12,23,25,3,9,22,24,26,19,33/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:36cCCN+CCCCCNCCCCCCCCCOCCO-COCOCCCCCCOCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;s12;s11;d23;s9s23;d25;s10;s27;d28;s29;d30;d27s31;s30;s33;s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₆N₂O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.8779
Area:	738.787
Solvation:	-57.3475
Coulombic:	-20.0711

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	492.607
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.48
LogP (Chemaxon):	-0.2

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