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Chemical ID: 5673360

Cc1cc(ccc1OC(C)C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)Br)[O-]

Chemical ID:

5673360

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OC(C)C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)Br)[O-]

InChi [?]:

InChI=1/C26H31BrN2O4/c1-16(2)33-21-11-10-19(14-17(21)3)24(30)22-23(18-8-6-9-20(27)15-18)29(26(32)25(22)31)13-7-12-28(4)5/h6,8-11,14-16,23,30H,7,12-13H2,1-5H3

InChi Info:

AuxInfo=1/1/N:10,11,1,24,25,28,21,27,29,5,6,22,20,3,31,9,2,26,4,30,7,13,14,12,18,16,32,23,15,33,19,17,8/E:(1,2)(4,5)/rA:33cCCCCCCCOCCCCCCNCOCOCCCN+CCCCCCCCBrO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s9;s4;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s23;s14;s26;d27;s28;d29;d26s30;s30;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁BrN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.0317
Area:	659.139
Solvation:	-58.5102
Coulombic:	-10.0729

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	515.439
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.59
LogP (Chemaxon):	0.53

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value