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Chemical ID: 5698147

Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccccc3OC)[O-]

Chemical ID:

5698147

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(2-methoxyphenyl)-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)c3ccccc3OC)[O-]

InChi [?]:

InChI=1/C28H36N2O5/c1-18(2)17-35-22-13-12-20(16-19(22)3)26(31)24-25(21-10-7-8-11-23(21)34-6)30(28(33)27(24)32)15-9-14-29(4)5/h7-8,10-13,16,18,25,31H,9,14-15,17H2,1-6H3

InChi Info:

AuxInfo=1/1/N:11,12,1,25,26,34,29,30,22,28,31,5,6,23,21,3,9,10,2,4,27,7,32,14,15,13,19,17,24,16,35,20,18,33,8/E:(1,2)(4,5)/rA:35cCCCCCCCOCCCCCCCNCOCOCCCN+CCCCCCCCOCO-/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;s32;s33;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.5234
Area:	693.052
Solvation:	-58.8497
Coulombic:	-18.1941

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	480.596
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.9
LogP (Chemaxon):	0.11

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