ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7225406

Chemical ID:

7225406

Name [?]:

dimethyl-[2-(2-pyridyl-(2-thienylmethyl)amino)ethyl]ammonium

SMILES [?]:

C[NH+](C)CCN(Cc1cccs1)c2ccccn2

InChi [?]:

InChI=1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,15,16,10,9,14,17,4,5,11,7,8,13,18,2,6,12/E:(1,2)/rA:18nCN+CCCNCCCCCSCCCCCN/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;s8s11;s6;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀N₃S+
All Atoms:	38
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	-21.6451
Area:	461.964
Solvation:	-33.1942
Coulombic:	17.0096

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.33
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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