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Chemical ID: 7460299

Cc1cccc(c1)COc2ccc(cc2)C(=C3C(N(C(=O)C3=O)CC[NH+](C)C)c4cccc(c4)OC)[O-]

Chemical ID:

7460299

Name [?]:

[1-(2-dimethylammonioethyl)-2-(3-methoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-[4-(m-tolylmethoxy)phenyl]-methanolate

SMILES [?]:

Cc1cccc(c1)COc2ccc(cc2)C(=C3C(N(C(=O)C3=O)CC[NH+](C)C)c4cccc(c4)OC)[O-]

InChi [?]:

InChI=1/C30H32N2O5/c1-20-7-5-8-21(17-20)19-37-24-13-11-22(12-14-24)28(33)26-27(23-9-6-10-25(18-23)36-4)32(16-15-31(2)3)30(35)29(26)34/h5-14,17-18,27,33H,15-16,19H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,27,28,36,4,31,3,5,30,32,12,14,11,15,25,24,7,34,8,2,6,13,29,10,33,17,18,16,22,20,26,19,37,23,21,35,9/E:(2,3)(11,12)(13,14)/rA:37cCCCCCCCCOCCCCCCCCCNCOCOCCN+CCCCCCCCOCO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;s19;d20;s17s20;d22;s19;s24;s25;s26;s26;s18;s29;d30;s31;d32;d29s33;s33;s35;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂N₂O₅
All Atoms:	69
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.5637
Area:	721.101
Solvation:	-58.5912
Coulombic:	-19.0808

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	500.586
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.38
LogP (Chemaxon):	1.07

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