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Chemical ID: 5671475

Chemical ID:

5671475

Name [?]:

dimethyl-[2-(1-phenylcyclopentyl)carbonyloxypropyl]ammonium

SMILES [?]:

CC(C[NH+](C)C)OC(=O)C1(CCCC1)c2ccccc2

InChi [?]:

InChI=1/C17H25NO2/c1-14(13-18(2)3)20-16(19)17(11-7-8-12-17)15-9-5-4-6-10-15/h4-6,9-10,14H,7-8,11-13H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,6,18,17,19,12,13,16,20,11,14,3,2,15,8,10,4,9,7/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:20cCCCN+CCOCOCCCCCCCCCCC/rB:s1;s2;s3;s4;s4;s2;s7;d8;s8;s10;s11;s12;s10s13;s10;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₆NO₂₊
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.6291
Area:	473.555
Solvation:	-31.468
Coulombic:	7.1946

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	276.394
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.8
LogP (Chemaxon):	3.62

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