ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7200699

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)CCC[NH+](C)C)O

Chemical ID:

7200699

Name [?]:

3-[3-(4-allyloxy-3-methyl-benzoyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)CCC[NH+](C)C)O

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:11,1,32,33,27,10,29,21,25,5,22,24,6,30,28,9,3,2,20,4,23,7,14,19,12,15,16,31,18,13,34,17,26,8/E:(3,4)(8,9)(11,12)/rA:34cCCCCCCCOCCCCOCCCONCCCCCCCOCCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s18;s28;s29;s30;s31;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-20.6076
Area:	716.752
Solvation:	-38.5264
Coulombic:	-28.1381

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	465.561
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.08
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