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Chemical ID: 5692839

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccccc4OC)[O-]

Chemical ID:

5692839

Name [?]:

[2-(2-methoxyphenyl)-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)c4ccccc4OC)[O-]

InChi [?]:

InChI=1/C27H32N2O6/c1-3-16-35-20-10-8-19(9-11-20)25(30)23-24(21-6-4-5-7-22(21)33-2)29(27(32)26(23)31)13-12-28-14-17-34-18-15-28/h4-11,24,30H,3,12-18H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,34,2,29,30,28,31,7,9,6,10,20,19,22,26,3,23,25,8,5,27,32,12,13,11,17,15,21,14,35,18,16,33,24,4/E:(8,9)(10,11)(14,15)(17,18)/rA:35cCCCOCCCCCCCCCNCOCOCCN+CCOCCCCCCCCOCO-/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;s32;s33;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂N₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.8331
Area:	677.68
Solvation:	-58.7751
Coulombic:	-24.0718

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	480.553
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.62
LogP (Chemaxon):	0.71

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