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Chemical ID: 4554731

CC(C1COc2ccccc2O1)NC(=O)CCCCCCC(=O)NC(C)C3COc4ccccc4O3

Chemical ID:

4554731

Name [?]:

N,N'-bis[1-(7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-yl)ethyl]octanediamide

SMILES [?]:

CC(C1COc2ccccc2O1)NC(=O)CCCCCCC(=O)NC(C)C3COc4ccccc4O3

InChi [?]:

InChI=1/C28H36N2O6/c1-19(25-17-33-21-11-7-9-13-23(21)35-25)29-27(31)15-5-3-4-6-16-28(32)30-20(2)26-18-34-22-12-8-10-14-24(22)36-26/h7-14,19-20,25-26H,3-6,15-18H2,1-2H3,(H,29,31)(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,26,18,19,17,20,8,32,9,33,7,31,10,34,16,21,4,28,2,25,6,30,11,35,3,27,14,22,13,24,15,23,5,29,12,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)/rA:36cCCCCOCCCCCCONCOCCCCCCCONCCCCOCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s3s11;s2;s13;d14;s14;s16;s17;s18;s19;s20;s21;d22;s22;s24;s25;s25;s27;s28;s29;s30;d31;s32;d33;d30s34;s27s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	4

ZAP Information [?]

Total:	13.7637
Area:	792.468
Solvation:	-6.04803
Coulombic:	-76.6159

Bond Count [?]

All:	39
Single:	31
Double:	8
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	496.595
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.58
LogP (Chemaxon):	3.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value