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Chemical ID: 6700279

Chemical ID:

6700279

Name [?]:

(5-benzyloxy-1H-indol-3-yl)methyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3

InChi [?]:

InChI=1/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,19,18,20,17,21,12,13,10,6,4,15,16,5,11,9,8,7,2,14/E:(1,2)(4,5)(6,7)/rA:21nCN+CCCCNCCCCCCOCCCCCCC/rB:s1;s2;s2;s4;d5;s6;s7;s5s8;d9;s10;d11;d8s12;s11;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁N₂O+
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	-21.1602
Area:	488.714
Solvation:	-33.3781
Coulombic:	9.99526

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	281.372
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.47
LogP (Chemaxon):	3.86

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value