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Chemical ID: 5663830

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)Oc4ccccc4)[O-]

Chemical ID:

5663830

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)Oc4ccccc4)[O-]

InChi [?]:

InChI=1/C29H30N2O5/c1-19-17-21(13-14-24(19)35-4)27(32)25-26(31(16-15-30(2)3)29(34)28(25)33)20-9-8-12-23(18-20)36-22-10-6-5-7-11-22/h5-14,17-18,26,32H,15-16H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,21,22,9,33,32,34,25,24,31,35,26,5,6,19,18,3,28,2,23,4,30,27,7,11,12,10,16,14,20,13,36,17,15,8,29/E:(2,3)(6,7)(10,11)/rA:36cCCCCCCCOCCCCNCOCOCCN+CCCCCCCCOCCCCCCO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s20;s12;s23;d24;s25;d26;d23s27;s27;s29;s30;d31;s32;d33;d30s34;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀N₂O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.6053
Area:	677.99
Solvation:	-58.5551
Coulombic:	-18.4503

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	486.559
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.03
LogP (Chemaxon):	0.96

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