ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7184963

CCCCOc1ccc(c(c1)C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)CC)O

Chemical ID:

7184963

Name [?]:

3-[3-[(4-butoxy-2-methyl-phenyl)-hydroxy-methylene]-2-(4-ethylphenyl)-4,5-dioxo-pyrrolidin-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

CCCCOc1ccc(c(c1)C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)CC)O

InChi [?]:

InChI=1/C29H38N2O4/c1-6-8-18-35-23-14-15-24(20(3)19-23)27(32)25-26(22-12-10-21(7-2)11-13-22)31(29(34)28(25)33)17-9-16-30(4)5/h10-15,19,26,32H,6-9,16-18H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,34,12,25,26,2,33,3,22,29,31,28,32,7,8,23,21,4,11,10,30,27,6,9,14,15,13,19,17,24,16,35,20,18,5/E:(4,5)(10,11)(12,13)/rA:35cCCCCOCCCCCCCCCCNCOCOCCCN+CCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s24;s15;s27;d28;s29;d30;d27s31;s30;s33;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₉N₂O₄₊
All Atoms:	74
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.2419
Area:	706.161
Solvation:	-36.8959
Coulombic:	-22.1767

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	479.631
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.37
LogP (Chemaxon):	1.34

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