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Chemical ID: 7455592

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)OC)O)[O-]

Chemical ID:

7455592

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(4-hydroxy-3-methoxy-phenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isopropoxyphenyl)-methanolate

SMILES [?]:

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)OC)O)[O-]

InChi [?]:

InChI=1/C26H32N2O6/c1-16(2)34-19-10-7-17(8-11-19)24(30)22-23(18-9-12-20(29)21(15-18)33-5)28(26(32)25(22)31)14-6-13-27(3)4/h7-12,15-16,23,29-30H,6,13-14H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,3,23,24,32,20,7,9,26,6,10,27,21,19,30,2,8,25,5,28,29,12,13,11,17,15,22,14,33,34,18,16,31,4/E:(1,2)(3,4)(7,8)(10,11)/rA:34cCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCOCOO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s22;s13;s25;d26;s27;d28;d25s29;s29;s31;s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₂O₆
All Atoms:	66
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.3727
Area:	668.79
Solvation:	-58.0925
Coulombic:	-35.0015

Bond Count [?]

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

Chemical Properties

Molecular Weight:	468.542
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.07
LogP (Chemaxon):	-1.25

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