Standard Compound Records

Database Entry: cq_04922

2D-Structure

3D-Structure

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Basic Information

Name:Acetylcholine chloride
Synonyms:Acetylcholine chloride;(2-Hydroxyethyl)trimethylammonium chloride acetate;1784-29-8;2-(Acetyloxy)-N,N,N-trimethylethanaminium chloride;2-Acetoxyethyltrimethylammonium chloride;51-84-3;60-31-1;70623-44-8;ACETYLCHOLINE CHLORIDE;ACH chloride;AI3-51676;Acecholin;Acecoline;Acetilcolina cloruro [DCIT];Acetylcholine chloride [BAN:INN:JAN];Acetylcholine hydrochloride;Acetylcholini chloridum [INN-Latin];Acetylcholinium chloride;Ammonium, (2-hydroxyethyl)trimethyl-, chloride, acetate;Arterocoline;Azetylcholinchlorid;Chloroacetylcholine;Chlorure d'acetylcholine [INN-French];Choline acetate (ester) chloride;Choline acetate (ester), chloride;Choline, chloride acetate;Cloruro de acetilcolina [INN-Spanish];EINECS 200-468-8;Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride;Miochol;O-Acetylcholine chloride;Ovisot;TL 1505;2-acetoxyethyl-trimethyl-ammonium chloride;2-acetyloxyethyl-trimethyl-azanium chloride
Molecular Weight:181.66044
Formula:C7H16ClNO2
CAS:1784-29-8;51-84-3;60-31-1;70623-44-8
Isomeric SMILES:CC(=O)OCC[N+](C)(C)C.[Cl-]
Canonical SMILES:CC(=O)OCC[N+](C)(C)C.[Cl-]
InChI:InChI=1/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.45 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C08201
PubChem SID:148942
PubChem CID:6060
ChemIDplus:000060311
CHEBI:2417
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|acetylcholine|

NMR related

MMCD Experimental_NMR: expnmr_00168 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N271326,22,23,2488N_AN_AN_AN_A
2C2261227,25,16,175566.5N_AN_A65.2
3C1221027,5,6,72254.4N_AN_A54.8
4C1231027,8,9,103354.4N_AN_A54.8
5C1241027,11,12,134454.4N_AN_A54.8
6C2251126,19,14,156658.2N_AN_A59.2
7O19725,20N_AN_AN_AN_AN_AN_A
8C420819,21,1877170.0N_AN_A173.8
9C121920,2,3,41120.7N_AN_A21.3
10O1862099N_AN_AN_AN_A
11Cl11N_AN_AN_AN_AN_AN_A
12H16526N_AN_A3.52N_AN_AN_A
13H17526N_AN_A3.52N_AN_AN_A
14H5322N_AN_A3.3N_AN_AN_A
15H6322N_AN_A3.3N_AN_AN_A
16H7322N_AN_A3.3N_AN_AN_A
17H8323N_AN_A3.3N_AN_AN_A
18H9323N_AN_A3.3N_AN_AN_A
19H10323N_AN_A3.3N_AN_AN_A
20H11324N_AN_A3.3N_AN_AN_A
21H12324N_AN_A3.3N_AN_AN_A
22H13324N_AN_A3.3N_AN_AN_A
23H14425N_AN_A4.52N_AN_AN_A
24H15425N_AN_A4.52N_AN_AN_A
25H2221N_AN_A2.01N_AN_AN_A
26H3221N_AN_A2.01N_AN_AN_A
27H4221N_AN_A2.01N_AN_AN_A

Mass Spectra related

C12N14 Mass data:181.086956473
C13N14 Mass data:188.110440338
C12N15 Mass data:182.083991366
C13N15 Mass data:189.107475231

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug