ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5566798

COc1ccc(cc1)C=C(CCCN2CCCCC2)c3ccc(cc3)OC

Chemical ID:

5566798

Name [?]:

1-[4,5-bis(4-methoxyphenyl)pent-4-enyl]piperidine

SMILES [?]:

COc1ccc(cc1)C=C(CCCN2CCCCC2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C24H31NO2/c1-26-23-12-8-20(9-13-23)19-22(21-10-14-24(27-2)15-11-21)7-6-18-25-16-4-3-5-17-25/h8-15,19H,3-7,16-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,27,17,16,18,12,11,5,7,21,25,4,8,22,24,15,19,13,9,6,20,10,3,23,14,2,26/E:(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:27nCOCCCCCCCCCCCNCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s10;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₁NO₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1714
Area:	612.462
Solvation:	-4.14011
Coulombic:	-22.292

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	365.508
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.53
LogP (Chemaxon):	4.7

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