ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7205850

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)OC)O)OCC=C

Chemical ID:

7205850

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)OC)O)OCC=C

InChi [?]:

InChI=1/C27H32N2O5/c1-6-16-34-21-12-13-22(18(2)17-21)25(30)23-24(19-8-10-20(33-5)11-9-19)29(27(32)26(23)31)15-7-14-28(3)4/h6,8-13,17,24,30H,1,7,14-16H2,2-5H3/p+1

InChi Info:

AuxInfo=1/1/N:34,1,20,21,29,33,17,23,27,24,26,5,6,18,16,32,3,2,22,25,4,7,9,10,8,14,12,19,11,30,15,13,28,31/E:(3,4)(8,9)(10,11)/rA:34cCCCCCCCCCCNCOCOCCCN+CCCCCCCCOCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s19;s10;s22;d23;s24;d25;d22s26;s25;s28;s8;s4;s31;s32;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₂O₅₊
All Atoms:	67
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.1791
Area:	708.322
Solvation:	-39.8871
Coulombic:	-27.674

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	465.561
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.65
LogP (Chemaxon):	-0.34

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