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Chemical ID: 5668085

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)Oc4ccccc4)[O-]

Chemical ID:

5668085

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)Oc4ccccc4)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,22,23,9,34,33,35,26,19,25,32,36,27,5,6,20,18,3,29,2,24,4,31,28,7,11,12,10,16,14,21,13,37,17,15,8,30/E:(2,3)(6,7)(11,12)/rA:37cCCCCCCCOCCCCNCOCOCCCN+CCCCCCCCOCCCCCCO-/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;s28;s30;s31;d32;s33;d34;d31s35;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-42.7554
Area:	706.946
Solvation:	-60.4291
Coulombic:	-17.2165

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	500.586
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.39
LogP (Chemaxon):	0.44

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