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Chemical ID: 7137706

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc[nH+]c3)CC[NH+]4CCOCC4)O

Chemical ID:

7137706

Name [?]:

3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5-(1H-pyridin-5-yl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc[nH+]c3)CC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C24H27N3O5/c1-16-14-17(5-6-19(16)31-2)22(28)20-21(18-4-3-7-25-15-18)27(24(30)23(20)29)9-8-26-10-12-32-13-11-26/h3-7,14-15,21,29H,8-13H2,1-2H3/p+2

InChi Info:

AuxInfo=1/1/N:1,9,20,19,5,6,21,25,24,27,31,28,30,3,23,2,4,18,7,12,17,10,13,14,22,26,16,11,32,15,8,29/E:(10,11)(12,13)/rA:32cCCCCCCCOCCOCCCONCCCCCN+CCCN+CCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s16;s24;s25;s26;s27;s28;s29;s26s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O₅₊₂
All Atoms:	61
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-87.4759
Area:	653.952
Solvation:	-103.825
Coulombic:	21.018

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.504
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.54
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