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Chemical ID: 5666929

Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)N(=O)=O)[O-]

Chemical ID:

5666929

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(3-nitrophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isobutoxy-3-methyl-phenyl)-methanolate

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)N(=O)=O)[O-]

InChi [?]:

InChI=1/C27H33N3O6/c1-17(2)16-36-22-11-10-20(14-18(22)3)25(31)23-24(19-8-6-9-21(15-19)30(34)35)29(27(33)26(23)32)13-7-12-28(4)5/h6,8-11,14-15,17,24,31H,7,12-13,16H2,1-5H3

InChi Info:

AuxInfo=1/1/N:11,12,1,25,26,29,22,28,30,5,6,23,21,3,32,9,10,2,27,4,31,7,14,15,13,19,17,24,16,33,36,20,18,34,35,8/E:(1,2)(4,5)(34,35)/CRV:30.5/rA:36cCCCCCCCOCCCCCCCNCOCOCCCN+CCCCCCCCNOOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s24;s15;s27;d28;s29;d30;d27s31;s31;d33;d33;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₃O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-47.9318
Area:	683.06
Solvation:	-65.0083
Coulombic:	-19.3844

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	495.568
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.88
LogP (Chemaxon):	0.13

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