ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5702821

CCCOc1ccc(cc1OC)C2C(=C(c3ccc(cc3)OCC)[O-])C(=O)C(=O)N2CC[NH+](CC)CC

Chemical ID:

5702821

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1OC)C2C(=C(c3ccc(cc3)OCC)[O-])C(=O)C(=O)N2CC[NH+](CC)CC

InChi [?]:

InChI=1/C29H38N2O6/c1-6-18-37-23-15-12-21(19-24(23)35-5)26-25(27(32)20-10-13-22(14-11-20)36-9-4)28(33)29(34)31(26)17-16-30(7-2)8-3/h10-15,19,26,32H,6-9,16-18H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,35,37,24,12,2,34,36,23,17,21,7,18,20,6,32,31,3,9,16,8,19,5,10,14,13,15,26,28,33,30,25,27,29,11,22,4/E:(2,3)(7,8)(10,11)(13,14)/rA:37cCCCOCCCCCCOCCCCCCCCCCOCCO-COCONCCN+CCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;s15;s14;d26;s26;d28;s13s28;s30;s31;s32;s33;s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₈N₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.5934
Area:	774.603
Solvation:	-57.9584
Coulombic:	-25.8363

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	510.622
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.93
LogP (Chemaxon):	0.1

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value