ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6047005

CCC(=C(c1ccccc1)c2ccc(cc2)OCCN(C)CCO)c3ccccc3

Chemical ID:

6047005

Name [?]:

2-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl-methyl-amino]ethanol

SMILES [?]:

CCC(=C(c1ccccc1)c2ccc(cc2)OCCN(C)CCO)c3ccccc3

InChi [?]:

InChI=1/C27H31NO2/c1-3-26(22-10-6-4-7-11-22)27(23-12-8-5-9-13-23)24-14-16-25(17-15-24)30-21-19-28(2)18-20-29/h4-17,29H,3,18-21H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,2,28,8,27,29,7,9,26,30,6,10,12,16,13,15,22,19,23,18,25,5,11,14,3,4,20,24,17/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:30cCCCCCCCCCCCCCCCCOCCNCCCOCCCCCC/rB:s1;s2;w3;s4;s5;d6;s7;d8;d5s9;s4;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;s20;s20;s22;s23;s3;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁NO₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6828
Area:	652.562
Solvation:	-5.63122
Coulombic:	-32.357

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	401.541
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.39
LogP (Chemaxon):	5.84

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