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Chemical ID: 5660007

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)C(C)(C)C)[O-]

Chemical ID:

5660007

Name [?]:

[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(4-tert-butylphenyl)-pyrrolidin-3-ylidene]-(4-methoxy-3-methyl-phenyl)-methanolate

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)C(C)(C)C)[O-]

InChi [?]:

InChI=1/C28H36N2O4/c1-18-17-20(11-14-22(18)34-7)25(31)23-24(19-9-12-21(13-10-19)28(2,3)4)30(27(33)26(23)32)16-8-15-29(5)6/h9-14,17,24,31H,8,15-16H2,1-7H3

InChi Info:

AuxInfo=1/1/N:1,31,32,33,22,23,9,19,25,29,5,26,28,6,20,18,3,2,24,4,27,7,11,12,10,16,14,30,21,13,34,17,15,8/E:(2,3,4)(5,6)(9,10)(12,13)/rA:34cCCCCCCCOCCCCNCOCOCCCN+CCCCCCCCCCCCO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s21;s12;s24;d25;s26;d27;d24s28;s27;s30;s30;s30;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.3442
Area:	660.338
Solvation:	-58.8527
Coulombic:	-10.2789

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	464.597
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.72
LogP (Chemaxon):	0.87

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