ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7701179

Chemical ID:

7701179

Name [?]:

None

SMILES [?]:

CCC(C)NCc1ccc(c(c1)OCC)OCC(=O)NC2CCCCC2

InChi [?]:

InChI=1/C21H34N2O3/c1-4-16(3)22-14-17-11-12-19(20(13-17)25-5-2)26-15-21(24)23-18-9-7-6-8-10-18/h11-13,16,18,22H,4-10,14-15H2,1-3H3,(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,15,4,2,14,24,23,25,22,26,8,9,12,6,17,3,7,21,10,11,18,5,20,19,13,16/E:(7,8)(9,10)/rA:26cCCCCNCCCCCCCOCCOCCONCCCCCC/rB:s1;s2;s3;s3;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;s10;s16;s17;d18;s18;s20;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₃₄N₂O₃
All Atoms:	60
Heavy Atoms:	26
Chiral Atoms:	None

ZAP Information [?]

Total:	9.68905
Area:	639.942
Solvation:	-6.3095
Coulombic:	-44.8106

Bond Count [?]

All:	27
Single:	23
Double:	4
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.76
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value