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Chemical ID: 5658300

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cc(c(c(c3)OC)OC)OC)[O-]

Chemical ID:

5658300

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cc(c(c(c3)OC)OC)OC)[O-]

InChi [?]:

InChI=1/C27H34N2O7/c1-16-13-17(9-10-19(16)33-4)24(30)22-23(29(27(32)25(22)31)12-8-11-28(2)3)18-14-20(34-5)26(36-7)21(15-18)35-6/h9-10,13-15,23,30H,8,11-12H2,1-7H3

InChi Info:

AuxInfo=1/1/N:1,22,23,9,31,35,33,19,5,6,20,18,3,29,25,2,4,24,7,28,26,11,12,10,16,27,14,21,13,36,17,15,8,30,34,32/E:(2,3)(5,6)(14,15)(20,21)(34,35)/rA:36cCCCCCCCOCCCCNCOCOCCCN+CCCCCCCCOCOCOCO-/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;s27;s32;s26;s34;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-45.5285
Area:	662.807
Solvation:	-62.0987
Coulombic:	-30.3027

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	498.568
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	2.25
LogP (Chemaxon):	-1.76

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value