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Chemical ID: 6715213

Chemical ID:

6715213

Name [?]:

3-(1-azoniacyclohept-1-yl)-N-(2,4-dimethylphenyl)-propanamide

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)CC[NH+]2CCCCCC2

InChi [?]:

InChI=1/C17H26N2O/c1-14-7-8-16(15(2)13-14)18-17(20)9-12-19-10-5-3-4-6-11-19/h7-8,13H,3-6,9-12H2,1-2H3,(H,18,20)/p+1

InChi Info:

AuxInfo=1/1/N:1,8,17,18,16,19,3,4,12,15,20,13,7,2,6,5,10,9,14,11/E:(3,4)(5,6)(10,11)/rA:20nCCCCCCCCNCOCCN+CCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₇N₂O+
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-19.541
Area:	493.83
Solvation:	-31.8867
Coulombic:	10.2926

Bond Count [?]

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

Chemical Properties

Molecular Weight:	275.409
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.84
LogP (Chemaxon):	2.82

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