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Chemical ID: 7205644

Chemical ID:

7205644

Name [?]:

benzyl-(2-hydroxyethyl)-[2-(phenylcarbamoyl)ethyl]ammonium

SMILES [?]:

c1ccc(cc1)C[NH+](CCC(=O)Nc2ccccc2)CCO

InChi [?]:

InChI=1/C18H22N2O2/c21-14-13-20(15-16-7-3-1-4-8-16)12-11-18(22)19-17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H,19,22)/p+1

InChi Info:

AuxInfo=1/1/N:1,17,2,6,16,18,3,5,15,19,10,9,20,21,7,4,14,11,13,8,22,12/E:(3,4)(5,6)(7,8)(9,10)/rA:22cCCCCCCCN+CCCONCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s8;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-18.8123
Area:	526.203
Solvation:	-31.9674
Coulombic:	-7.79104

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	299.388
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	1.96
LogP (Chemaxon):	2.75

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