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Chemical ID: 7454764

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(cc3)Br)[O-]

Chemical ID:

7454764

Name [?]:

[2-(4-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)c3ccc(cc3)Br)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,3,23,24,26,30,8,10,27,29,7,11,21,20,4,2,25,9,28,6,13,14,12,18,16,31,22,15,32,19,17,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/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;s28;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-40.0677
Area:	670.866
Solvation:	-56.8393
Coulombic:	-11.7607

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

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value