ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7173138

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OCC)c3ccc(c(c3)OC)OC

Chemical ID:

7173138

Name [?]:

2-[2-(3,4-dimethoxyphenyl)-3-(4-ethoxy-3-methyl-benzoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OCC)c3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C28H36N2O6/c1-7-29(8-2)14-15-30-25(19-10-13-22(34-5)23(17-19)35-6)24(27(32)28(30)33)26(31)20-11-12-21(36-9-3)18(4)16-20/h10-13,16-17,25,32H,7-9,14-15H2,1-6H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,26,23,36,34,2,4,25,28,18,19,29,6,7,22,32,21,27,17,20,30,31,10,9,15,11,12,3,8,16,14,13,35,33,24/E:(1,2)(7,8)/rA:36cCCN+CCCCNCCCCOOCOCCCCCCCOCCCCCCCCOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s20;s24;s25;s9;s27;d28;s29;d30;d27s31;s31;s33;s30;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₂O₆₊
All Atoms:	73
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.6899
Area:	738.86
Solvation:	-40.1614
Coulombic:	-30.9976

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	497.603
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.02
LogP (Chemaxon):	0.35

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