ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7454949

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)Br)[O-]

Chemical ID:

7454949

Name [?]:

[2-(3-bromophenyl)-1-(2-dimethylammonioethyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isobutoxyphenyl)-methanolate

SMILES [?]:

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)Br)[O-]

InChi [?]:

InChI=1/C25H29BrN2O4/c1-16(2)15-32-20-10-8-17(9-11-20)23(29)21-22(18-6-5-7-19(26)14-18)28(13-12-27(3)4)25(31)24(21)30/h5-11,14,16,22,29H,12-13,15H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,3,23,24,27,26,28,8,10,7,11,21,20,30,4,2,9,25,29,6,13,14,12,18,16,31,22,15,32,19,17,5/E:(1,2)(3,4)(8,9)(10,11)/rA:32cCCCCOCCCCCCCCCNCOCOCCN+CCCCCCCCBrO-/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s22;s14;s25;d26;s27;d28;d25s29;s29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉BrN₂O₄
All Atoms:	61
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.1864
Area:	644.376
Solvation:	-56.2958
Coulombic:	-12.2851

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	501.413
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.2
LogP (Chemaxon):	1.0

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