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Chemical ID: 5653081

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(c(c3)OC)OC)[O-]

Chemical ID:

5653081

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(c(c3)OC)OC)[O-]

InChi [?]:

InChI=1/C28H36N2O6/c1-7-8-15-36-21-11-10-20(16-18(21)2)26(31)24-25(19-9-12-22(34-5)23(17-19)35-6)30(14-13-29(3)4)28(33)27(24)32/h9-12,16-17,25,31H,7-8,13-15H2,1-6H3

InChi Info:

AuxInfo=1/1/N:1,12,24,25,35,33,2,3,27,8,7,28,22,21,4,10,31,11,26,9,6,29,30,14,15,13,19,17,23,16,36,20,18,34,32,5/E:(3,4)/rA:36cCCCCOCCCCCCCCCCNCOCOCCN+CCCCCCCCOCOCO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s23;s15;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.5834
Area:	709.612
Solvation:	-59.3237
Coulombic:	-25.2203

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	496.595
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.46
LogP (Chemaxon):	0.28

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