ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7130238

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCC[NH+](C)C)O)OC

Chemical ID:

7130238

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCC[NH+](C)C)O)OC

InChi [?]:

InChI=1/C24H27BrN2O4/c1-15-14-18(31-4)10-11-19(15)22(28)20-21(16-6-8-17(25)9-7-16)27(24(30)23(20)29)13-5-12-26(2)3/h6-11,14,21,29H,5,12-13H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,27,28,31,24,17,21,18,20,5,6,25,23,3,2,16,19,4,7,10,15,8,11,12,22,26,14,9,29,13,30/E:(2,3)(6,7)(8,9)/rA:31cCCCCCCCCOCCCONCCCCCCCBrCCCN+CCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s26;s26;s11;s4;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈BrN₂O₄₊
All Atoms:	59
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.9953
Area:	622.706
Solvation:	-37.5629
Coulombic:	-19.1793

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	488.394
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.56
LogP (Chemaxon):	0.37

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