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Chemical ID: 7445911

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

Chemical ID:

7445911

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(4-hydroxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isobutoxyphenyl)-methanolate

SMILES [?]:

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

InChi [?]:

InChI=1/C26H32N2O5/c1-17(2)16-33-21-12-8-19(9-13-21)24(30)22-23(18-6-10-20(29)11-7-18)28(26(32)25(22)31)15-5-14-27(3)4/h6-13,17,23,29-30H,5,14-16H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,3,24,25,21,27,31,8,10,28,30,7,11,22,20,4,2,26,9,29,6,13,14,12,18,16,23,15,32,33,19,17,5/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:33cCCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCOO-/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s23;s14;s26;d27;s28;d29;d26s30;s29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₂O₅
All Atoms:	65
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.5447
Area:	684.455
Solvation:	-59.6561
Coulombic:	-25.7256

Bond Count [?]

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

Chemical Properties

Molecular Weight:	452.543
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.35
LogP (Chemaxon):	-0.46

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