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Chemical ID: 7161951

Chemical ID:

7161951

Name [?]:

benzyl-[2-[(3-methoxyphenyl)carbamoyl]ethyl]-methyl-ammonium

SMILES [?]:

C[NH+](CCC(=O)Nc1cccc(c1)OC)Cc2ccccc2

InChi [?]:

InChI=1/C18H22N2O2/c1-20(14-15-7-4-3-5-8-15)12-11-18(21)19-16-9-6-10-17(13-16)22-2/h3-10,13H,11-12,14H2,1-2H3,(H,19,21)/p+1

InChi Info:

AuxInfo=1/1/N:1,15,20,19,21,10,18,22,9,11,4,3,13,16,17,8,12,5,7,2,6,14/E:(4,5)(7,8)/rA:22cCN+CCCONCCCCCCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;s14;s2;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₂O₂₊
All Atoms:	45
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.1548
Area:	529.269
Solvation:	-34.3866
Coulombic:	3.14902

Bond Count [?]

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

Chemical Properties

Molecular Weight:	299.388
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.58
LogP (Chemaxon):	2.94

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