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Chemical ID: 5693148

CCCCOc1ccc(c(c1)C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)Br)[O-]

Chemical ID:

5693148

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(c(c1)C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)Br)[O-]

InChi [?]:

InChI=1/C27H33BrN2O4/c1-5-6-15-34-21-11-12-22(18(2)16-21)25(31)23-24(19-9-7-10-20(28)17-19)30(27(33)26(23)32)14-8-13-29(3)4/h7,9-12,16-17,24,31H,5-6,8,13-15H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,12,25,26,2,3,29,22,28,30,7,8,23,21,4,11,32,10,27,31,6,9,14,15,13,19,17,33,24,16,34,20,18,5/E:(3,4)/rA:34cCCCCOCCCCCCCCCCNCOCOCCCN+CCCCCCCCBrO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s24;s15;s27;d28;s29;d30;d27s31;s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃BrN₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.4931
Area:	686.428
Solvation:	-57.6538
Coulombic:	-10.4543

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	529.466
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.27
LogP (Chemaxon):	1.01

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