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Chemical ID: 7213319

Chemical ID:

7213319

Name [?]:

benzyl-ethyl-[2-(p-tolylcarbamoyl)ethyl]ammonium

SMILES [?]:

CC[NH+](CCC(=O)Nc1ccc(cc1)C)Cc2ccccc2

InChi [?]:

InChI=1/C19H24N2O/c1-3-21(15-17-7-5-4-6-8-17)14-13-19(22)20-18-11-9-16(2)10-12-18/h4-12H,3,13-15H2,1-2H3,(H,20,22)/p+1

InChi Info:

AuxInfo=1/1/N:1,15,2,20,19,21,18,22,11,13,10,14,5,4,16,12,17,9,6,8,3,7/E:(5,6)(7,8)(9,10)(11,12)/rA:22cCCN+CCCONCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s12;s3;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₅N₂O+
All Atoms:	47
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.6571
Area:	536.006
Solvation:	-32.0573
Coulombic:	9.14707

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	297.415
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.53
LogP (Chemaxon):	4.01

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