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Chemical ID: 5704588

C[NH+](C)CCN1C(C(=C(c2cc3cccc(c3o2)OC)[O-])C(=O)C1=O)c4cc(ccc4OC)OC

Chemical ID:

5704588

Name [?]:

[2-(2,5-dimethoxyphenyl)-1-(2-dimethylammonioethyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(7-methoxybenzofuran-2-yl)-methanolate

SMILES [?]:

C[NH+](C)CCN1C(C(=C(c2cc3cccc(c3o2)OC)[O-])C(=O)C1=O)c4cc(ccc4OC)OC

InChi [?]:

InChI=1/C26H28N2O7/c1-27(2)11-12-28-22(17-14-16(32-3)9-10-18(17)33-4)21(24(30)26(28)31)23(29)20-13-15-7-6-8-19(34-5)25(15)35-20/h6-10,13-14,22,29H,11-12H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,3,35,33,20,14,13,15,29,30,4,5,11,27,12,28,26,31,16,10,8,7,9,22,17,24,2,6,21,23,25,34,32,19,18/E:(1,2)/rA:35cCN+CCCNCCCCCCCCCCCOOCO-COCOCCCCCCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s16;s19;s9;s8;d22;s6s22;d24;s7;s26;d27;s28;d29;d26s30;s31;s32;s28;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₂O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.9153
Area:	643.15
Solvation:	-56.9941
Coulombic:	-35.2097

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	480.51
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.21
LogP (Chemaxon):	-1.62

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