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Chemical ID: 7120199

Chemical ID:

7120199

Name [?]:

3-(1-azoniacyclohept-1-yl)-N-(o-tolyl)propanamide

SMILES [?]:

Cc1ccccc1NC(=O)CC[NH+]2CCCCCC2

InChi [?]:

InChI=1/C16H24N2O/c1-14-8-4-5-9-15(14)17-16(19)10-13-18-11-6-2-3-7-12-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,17,19)/p+1

InChi Info:

AuxInfo=1/1/N:1,16,17,4,5,15,18,3,6,11,14,19,12,2,7,9,8,13,10/E:(2,3)(6,7)(11,12)/rA:19nCCCCCCCNCOCCN+CCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s13s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₅N₂O+
All Atoms:	44
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.1695
Area:	467.908
Solvation:	-31.8672
Coulombic:	10.076

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	261.383
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.41
LogP (Chemaxon):	2.36

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