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Chemical ID: 5654435

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(c(c3)OC)OC)[O-]

Chemical ID:

5654435

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(c(c3)OC)OC)[O-]

InChi [?]:

InChI=1/C26H32N2O6/c1-6-15-34-19-10-7-17(8-11-19)24(29)22-23(18-9-12-20(32-4)21(16-18)33-5)28(14-13-27(2)3)26(31)25(22)30/h7-12,16,23,29H,6,13-15H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,22,23,33,31,2,7,9,25,6,10,26,20,19,3,29,8,24,5,27,28,12,13,11,17,15,21,14,34,18,16,32,30,4/E:(2,3)(7,8)(10,11)/rA:34cCCCOCCCCCCCCCNCOCOCCN+CCCCCCCCOCOCO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s21;s13;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₂O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.5235
Area:	684.391
Solvation:	-58.6333
Coulombic:	-25.6361

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	468.542
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.67
LogP (Chemaxon):	-0.61

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