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Chemical ID: 4910617

Chemical ID:

4910617

Name [?]:

[2-hydroxy-3-(1-naphthyloxy)propyl]-isopropyl-dimethyl-ammonium

SMILES [?]:

CC(C)[N+](C)(C)CC(COc1cccc2c1cccc2)O

InChi [?]:

InChI=1/C18H26NO2/c1-14(2)19(3,4)12-16(20)13-21-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,14,16,20H,12-13H2,1-4H3/q+1

InChi Info:

AuxInfo=1/0/N:1,3,5,6,19,18,13,20,14,17,12,7,9,2,15,8,16,11,4,21,10/E:(1,2)(3,4)/CRV:19+1/rA:21cCCCN+CCCCCOCCCCCCCCCCO/rB:s1;s2;s2;s4;s4;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;s18;s15d19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₆NO₂₊
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.3365
Area:	492.917
Solvation:	-30.6594
Coulombic:	-1.17268

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	288.405
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.99
LogP (Chemaxon):	-1.42

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