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Chemical ID: 5701796

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)Br)[O-])OC

Chemical ID:

5701796

Name [?]:

[2-(3-bromophenyl)-1-(3-dimethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxy-2-methyl-phenyl)-methanolate

SMILES [?]:

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)Br)[O-])OC

InChi [?]:

InChI=1/C24H27BrN2O4/c1-15-13-18(31-4)9-10-19(15)22(28)20-21(16-7-5-8-17(25)14-16)27(24(30)23(20)29)12-6-11-26(2)3/h5,7-10,13-14,21,28H,6,11-12H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,20,21,31,24,17,23,25,5,6,18,16,3,27,2,22,26,4,7,9,10,8,14,12,28,19,11,29,15,13,30/E:(2,3)/rA:31cCCCCCCCCCCNCOCOCCCN+CCCCCCCCBrO-OC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s19;s10;s22;d23;s24;d25;d22s26;s26;s8;s4;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇BrN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.7396
Area:	605.217
Solvation:	-57.87
Coulombic:	-9.36939

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	487.386
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.92
LogP (Chemaxon):	-0.22

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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