ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6705410

Chemical ID:

6705410

Name [?]:

isopropyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]ammonium

SMILES [?]:

CC(C)[NH2+]CCc1c[nH]c2c1cc(cc2)OC

InChi [?]:

InChI=1/C14H20N2O/c1-10(2)15-7-6-11-9-16-14-5-4-12(17-3)8-13(11)14/h4-5,8-10,15-16H,6-7H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,17,14,15,6,5,12,8,2,7,13,11,10,4,9,16/E:(1,2)/rA:17nCCCN+CCCCNCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s8;s9;s7s10;d11;s12;d13;d10s14;s13;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₁N₂O+
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	-24.168
Area:	439.631
Solvation:	-35.1588
Coulombic:	16.8623

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	233.329
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.56
LogP (Chemaxon):	2.73

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