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Chemical ID: 5083721

Chemical ID:

5083721

Name [?]:

[2-hydroxy-1-(methoxymethyl)propyl]imino-oct-1-enyl-oxido-ammonium

SMILES [?]:

CCCCCCC=C[N+](=NC(COC)C(C)O)[O-]

InChi [?]:

InChI=1/C13H26N2O3/c1-4-5-6-7-8-9-10-15(17)14-13(11-18-3)12(2)16/h9-10,12-13,16H,4-8,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,16,14,2,3,4,5,6,7,8,12,15,11,10,9,17,18,13/CRV:15.5/rA:18cCCCCCCCCN+NCCOCCCOO-/rB:s1;s2;s3;s4;s5;s6;w7;s8;w9;s10;s11;s12;s13;s11;s15;s15;s9;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₆N₂O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	-0.91926
Area:	496.036
Solvation:	-13.3201
Coulombic:	-30.5814

Bond Count [?]

All:	17
Single:	15
Double:	2
Rotors:	10
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	258.357
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.72
LogP (Chemaxon):	-0.36

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