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Chemical ID: 6525593

Chemical ID:

6525593

Name [?]:

diethyl-[3-(2-furylcarbonylamino)propyl]ammonium

SMILES [?]:

CC[NH+](CC)CCCNC(=O)c1ccco1

InChi [?]:

InChI=1/C12H20N2O2/c1-3-14(4-2)9-6-8-13-12(15)11-7-5-10-16-11/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,13,15)/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,14,7,13,8,6,15,12,10,9,3,11,16/E:(1,2)(3,4)/rA:16nCCN+CCCCCNCOCCCCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s10;d12;s13;d14;s12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₂₁N₂O₂₊
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.1393
Area:	448.69
Solvation:	-31.3566
Coulombic:	-1.34455

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	225.307
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.18
LogP (Chemaxon):	0.14

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

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Chemical Mix	Source	External ID	Descriptor	Value