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Chemical ID: 6711680

Chemical ID:

6711680

Name [?]:

3-(1-azoniacyclohept-1-yl)-N-(3-chloro-2-methyl-phenyl)-propanamide

SMILES [?]:

Cc1c(cccc1Cl)NC(=O)CC[NH+]2CCCCCC2

InChi [?]:

InChI=1/C16H23ClN2O/c1-13-14(17)7-6-8-15(13)18-16(20)9-12-19-10-4-2-3-5-11-19/h6-8H,2-5,9-12H2,1H3,(H,18,20)/p+1

InChi Info:

AuxInfo=1/1/N:1,17,18,16,19,5,6,4,12,15,20,13,2,7,3,10,8,9,14,11/E:(2,3)(4,5)(10,11)/rA:20nCCCCCCCClNCOCCN+CCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₄ClN₂O+
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-19.802
Area:	497.297
Solvation:	-32.2345
Coulombic:	10.1922

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	295.827
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.03
LogP (Chemaxon):	2.87

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