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Chemical ID: 5671131

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

Chemical ID:

5671131

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C29H38N2O6/c1-7-8-16-37-22-12-11-21(17-19(22)2)27(32)25-26(20-10-13-23(35-5)24(18-20)36-6)31(29(34)28(25)33)15-9-14-30(3)4/h10-13,17-18,26,32H,7-9,14-16H2,1-6H3

InChi Info:

AuxInfo=1/1/N:1,12,25,26,36,34,2,3,22,28,8,7,29,23,21,4,10,32,11,27,9,6,30,31,14,15,13,19,17,24,16,37,20,18,35,33,5/E:(3,4)/rA:37cCCCCOCCCCCCCCCCNCOCOCCCN+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;s24;s24;s15;s27;d28;s29;d30;d27s31;s31;s33;s30;s35;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₈N₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.7489
Area:	721.396
Solvation:	-60.7838
Coulombic:	-24.4219

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	510.622
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.82
LogP (Chemaxon):	-0.25

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