ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7185239

CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](CC)CC)O)C(=O)c3ccccc3

Chemical ID:

7185239

Name [?]:

3-[4-benzoyl-3-hydroxy-2-oxo-5-(4-propoxyphenyl)-5H-pyrrol-1-yl]propyl-diethyl-ammonium

SMILES [?]:

CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](CC)CC)O)C(=O)c3ccccc3

InChi [?]:

InChI=1/C27H34N2O4/c1-4-19-33-22-15-13-20(14-16-22)24-23(25(30)21-11-8-7-9-12-21)26(31)27(32)29(24)18-10-17-28(5-2)6-3/h7-9,11-16,24,31H,4-6,10,17-19H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,22,24,2,21,23,31,30,32,18,29,33,7,9,6,10,19,17,3,8,28,5,12,11,26,13,14,20,16,27,25,15,4/E:(2,3)(5,6)(8,9)(11,12)(13,14)(15,16)/rA:33cCCCOCCCCCCCCCCONCCCN+CCCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s20;s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₂O₄₊
All Atoms:	68
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-16.8111
Area:	702.985
Solvation:	-34.3857
Coulombic:	-22.8059

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	451.578
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.95
LogP (Chemaxon):	0.57

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