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Chemical ID: 7123836

Chemical ID:

7123836

Name [?]:

benzyl-methyl-[2-(o-tolylcarbamoyl)ethyl]ammonium

SMILES [?]:

Cc1ccccc1NC(=O)CC[NH+](C)Cc2ccccc2

InChi [?]:

InChI=1/C18H22N2O/c1-15-8-6-7-11-17(15)19-18(21)12-13-20(2)14-16-9-4-3-5-10-16/h3-11H,12-14H2,1-2H3,(H,19,21)/p+1

InChi Info:

AuxInfo=1/1/N:1,14,19,18,20,4,5,3,17,21,6,11,12,15,2,16,7,9,8,13,10/E:(4,5)(9,10)/rA:21cCCCCCCCNCOCCN+CCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s13;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₂O+
All Atoms:	44
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.4247
Area:	510.397
Solvation:	-33.1846
Coulombic:	9.58191

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	283.388
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.89
LogP (Chemaxon):	3.01

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