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Chemical ID: 7453082

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)O)[O-]

Chemical ID:

7453082

Name [?]:

[2-(4-hydroxyphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(4-propoxyphenyl)-methanolate

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)O)[O-]

InChi [?]:

InChI=1/C26H30N2O6/c1-2-15-34-21-9-5-19(6-10-21)24(30)22-23(18-3-7-20(29)8-4-18)28(26(32)25(22)31)12-11-27-13-16-33-17-14-27/h3-10,23,29-30H,2,11-17H2,1H3

InChi Info:

AuxInfo=1/1/N:1,2,28,32,7,9,29,31,6,10,20,19,22,26,3,23,25,27,8,30,5,12,13,11,17,15,21,14,33,34,18,16,24,4/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/rA:34cCCCOCCCCCCCCCNCOCOCCN+CCOCCCCCCCCOO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s21s25;s13;s27;d28;s29;d30;d27s31;s30;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₂O₆
All Atoms:	64
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.0337
Area:	677.547
Solvation:	-58.9724
Coulombic:	-32.1977

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.526
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.3
LogP (Chemaxon):	0.65

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