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Chemical ID: 7121254

Chemical ID:

7121254

Name [?]:

2-(2,4-dichlorophenyl)ethyl-(2-methoxycyclohexyl)-ammonium

SMILES [?]:

COC1CCCCC1[NH2+]CCc2ccc(cc2Cl)Cl

InChi [?]:

InChI=1/C15H21Cl2NO/c1-19-15-5-3-2-4-14(15)18-9-8-11-6-7-12(16)10-13(11)17/h6-7,10,14-15,18H,2-5,8-9H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,13,14,11,10,16,12,15,17,8,3,19,18,9,2/rA:19cCOCCCCCCN+CCCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₂Cl₂NO+
All Atoms:	41
Heavy Atoms:	19
Chiral Atoms:	2

ZAP Information [?]

Total:	-18.4952
Area:	500.237
Solvation:	-31.0011
Coulombic:	20.5007

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	303.247
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.04
LogP (Chemaxon):	3.95

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value