ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5706728

CCc1ccc(cc1)C2C(=C(c3ccc(cc3C)OCC(C)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5706728

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(4-ethylphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isobutoxy-2-methyl-phenyl)-methanolate

SMILES [?]:

CCc1ccc(cc1)C2C(=C(c3ccc(cc3C)OCC(C)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C29H38N2O4/c1-7-21-9-11-22(12-10-21)26-25(28(33)29(34)31(26)16-8-15-30(5)6)27(32)24-14-13-23(17-20(24)4)35-18-19(2)3/h9-14,17,19,26,32H,7-8,15-16,18H2,1-6H3

InChi Info:

AuxInfo=1/1/N:1,22,23,18,34,35,2,31,4,8,5,7,14,13,32,30,16,20,21,17,3,6,15,12,10,9,11,25,27,33,29,24,26,28,19/E:(2,3)(5,6)(9,10)(11,12)/rA:35cCCCCCCCCCCCCCCCCCCOCCCCO-COCONCCCN+CC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s15;s19;s20;s21;s21;s11;s10;d25;s25;d27;s9s27;s29;s30;s31;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₈N₂O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.3019
Area:	741.038
Solvation:	-58.8279
Coulombic:	-9.63339

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	478.623
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.1
LogP (Chemaxon):	1.4

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