ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7137193

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CC[NH+](C)C)O)OCC(C)C

Chemical ID:

7137193

Name [?]:

2-[4-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-(4-isobutoxy-2-methyl-benzoyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CC[NH+](C)C)O)OCC(C)C

InChi [?]:

InChI=1/C27H34N2O6/c1-16(2)15-35-19-8-9-20(17(3)13-19)25(31)23-24(18-7-10-21(30)22(14-18)34-6)29(12-11-28(4)5)27(33)26(23)32/h7-10,13-14,16,24,30,32H,11-12,15H2,1-6H3/p+1

InChi Info:

AuxInfo=1/1/N:34,35,1,28,29,23,17,5,6,18,26,25,3,21,32,33,2,16,4,7,19,20,10,15,8,11,12,27,14,24,9,30,13,22,31/E:(1,2)(4,5)/rA:35cCCCCCCCCOCCCONCCCCCCCOCOCCN+CCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s14;s25;s26;s27;s27;s11;s4;s31;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₂O₆₊
All Atoms:	70
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.7026
Area:	713.84
Solvation:	-39.5486
Coulombic:	-41.9511

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	483.577
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.99
LogP (Chemaxon):	0.58

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