ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7173534

CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCC[NH+](C)C)O

Chemical ID:

7173534

Name [?]:

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

SMILES [?]:

CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C25H29BrN2O4/c1-5-32-19-11-12-20(16(2)15-19)23(29)21-22(17-7-9-18(26)10-8-17)28(25(31)24(21)30)14-6-13-27(3)4/h7-12,15,22,30H,5-6,13-14H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,10,30,31,2,27,20,24,21,23,5,6,28,26,9,8,19,22,4,7,13,18,11,14,15,25,29,17,12,32,16,3/E:(3,4)(7,8)(9,10)/rA:32cCCOCCCCCCCCOCCCONCCCCCCCBrCCCN+CCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s29;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀BrN₂O₄₊
All Atoms:	62
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.2968
Area:	650.269
Solvation:	-37.5535
Coulombic:	-19.4891

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	502.421
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.98
LogP (Chemaxon):	0.7

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