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Chemical ID: 7461698

Chemical ID:

7461698

Name [?]:

2-(5-methoxy-1H-indol-3-yl)ethyl-(2-sulfanylethyl)ammonium

SMILES [?]:

COc1ccc2c(c1)c(c[nH]2)CC[NH2+]CCS

InChi [?]:

InChI=1/C13H18N2OS/c1-16-11-2-3-13-12(8-11)10(9-15-13)4-5-14-6-7-17/h2-3,8-9,14-15,17H,4-7H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,4,5,12,13,15,16,8,10,9,3,7,6,14,11,2,17/rA:17nCOCCCCCCCCNCCN+CCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉N₂OS+
All Atoms:	36
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	-25.6386
Area:	465.332
Solvation:	-37.2719
Coulombic:	16.6236

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	251.369
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.35
LogP (Chemaxon):	2.36

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