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Chemical ID: 7234398

Chemical ID:

7234398

Name [?]:

2-[[4-(3-ethoxy-2-hydroxy-propoxy)phenyl]carbamoyl]ethyl-dimethyl-sulfonium

SMILES [?]:

CCOCC(COc1ccc(cc1)NC(=O)CC[S+](C)C)O

InChi [?]:

InChI=1/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1

InChi Info:

AuxInfo=1/5/N:1,20,21,2,10,12,9,13,17,18,4,6,11,5,8,15,14,22,16,3,7,19/E:(2,3)(5,6)(7,8)/CRV:19-1,22+1/rA:22cCCOCCCOCCCCCCNCOCCS+CCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;s18;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₆NO₄S+
All Atoms:	48
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	-22.7872
Area:	586.594
Solvation:	-37.4521
Coulombic:	-15.6016

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.31
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value