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Chemical ID: 5672047

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4)N(=O)=O)[O-]

Chemical ID:

5672047

Name [?]:

(4-methoxy-3-methyl-phenyl)-[2-(4-nitrophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4)N(=O)=O)[O-]

InChi [?]:

InChI=1/C26H29N3O7/c1-17-16-19(6-9-21(17)35-2)24(30)22-23(18-4-7-20(8-5-18)29(33)34)28(26(32)25(22)31)11-3-10-27-12-14-36-15-13-27/h4-9,16,23,30H,3,10-15H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,9,19,28,32,5,29,31,6,20,18,22,26,23,25,3,2,27,4,30,7,11,12,10,16,14,21,13,33,36,17,15,34,35,8,24/E:(4,5)(7,8)(12,13)(14,15)(33,34)/CRV:29.5/rA:36cCCCCCCCOCCCCNCOCOCCCN+CCOCCCCCCCCNOOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s22;s23;s24;s21s25;s12;s27;d28;s29;d30;d27s31;s30;d33;d33;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₃O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-48.0114
Area:	702.453
Solvation:	-65.5727
Coulombic:	-25.808

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	495.524
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	2.4
LogP (Chemaxon):	-0.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value