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Chemical ID: 5659995

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)Br)[O-]

Chemical ID:

5659995

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)Br)[O-]

InChi [?]:

InChI=1/C26H31BrN2O4/c1-5-6-14-33-21-11-10-19(15-17(21)2)24(30)22-23(18-8-7-9-20(27)16-18)29(13-12-28(3)4)26(32)25(22)31/h7-11,15-16,23,30H,5-6,12-14H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,12,24,25,2,3,28,27,29,8,7,22,21,4,10,31,11,26,9,30,6,14,15,13,19,17,32,23,16,33,20,18,5/E:(3,4)/rA:33cCCCCOCCCCCCCCCCNCOCOCCN+CCCCCCCCBrO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s23;s15;s26;d27;s28;d29;d26s30;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-39.8458
Area:	682.027
Solvation:	-56.8964
Coulombic:	-11.612

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	515.439
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.7
LogP (Chemaxon):	1.46

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