ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5685619

CCOc1ccc(cc1OCC)C2C(=C(c3ccc(cc3)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5685619

Name [?]:

[2-(3,4-diethoxyphenyl)-1-(3-dimethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(p-tolyl)methanolate

SMILES [?]:

CCOc1ccc(cc1OCC)C2C(=C(c3ccc(cc3)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,12,22,33,34,2,11,30,18,20,17,21,6,5,31,29,8,19,16,7,4,9,14,13,15,24,26,32,28,23,25,27,3,10/E:(4,5)(9,10)(11,12)/rA:34cCCOCCCCCCOCCCCCCCCCCCCO-COCONCCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s15;s14;d24;s24;d26;s13s26;s28;s29;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-43.6561
Area:	718.219
Solvation:	-61.6116
Coulombic:	-15.2431

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.569
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.61
LogP (Chemaxon):	-0.54

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