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Chemical ID: 7462638

CCCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)OC)OC)[O-]

Chemical ID:

7462638

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)OC)OC)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,24,25,35,33,2,3,21,8,10,27,7,11,28,22,20,4,31,9,26,6,29,30,13,14,12,18,16,23,15,36,19,17,34,32,5/E:(2,3)(9,10)(12,13)/rA:36cCCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCOCOCO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s23;s14;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₆
All Atoms:	72
Heavy Atoms:	36
Chiral Atoms:	None

ZAP Information [?]

Total:	-41.3186
Area:	721.836
Solvation:	-59.3645
Coulombic:	-25.8259

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	12
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.59
LogP (Chemaxon):	None

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