3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride

C10H21ClN2O2 — CID 160936400

IUPAC3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride
SMILESC=CC(=O)OC(C)[N+](C)(C)CCCN.[Cl-]
InChIInChI=1S/C10H21N2O2.ClH/c1-5-10(13)14-9(2)12(3,4)8-6-7-11;/h5,9H,1,6-8,11H2,2-4H3;1H/q+1;/p-1
InChIKeyPJGYSUQENFGYLY-UHFFFAOYSA-M
MW236.74 g/mol
LogP-2.51
Rot. Bonds6

About 3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride

3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride (PubChem CID 160936400) has the molecular formula C10H21ClN2O2 and a molecular weight of 236.74 g/mol. Its IUPAC name is 3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride.

Molecular Properties

Compound Name3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride
PubChem CID160936400
Molecular FormulaC10H21ClN2O2
Molecular Weight236.74 g/mol
Exact Mass236.13
IUPAC Name3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride
SMILESC=CC(=O)OC(C)[N+](C)(C)CCCN.[Cl-]
InChIInChI=1S/C10H21N2O2.ClH/c1-5-10(13)14-9(2)12(3,4)8-6-7-11;/h5,9H,1,6-8,11H2,2-4H3;1H/q+1;/p-1
InChIKeyPJGYSUQENFGYLY-UHFFFAOYSA-M
XLogP-2.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 171783670
decyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium
CID 171783669
diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride
CID 87383107
dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 174865877
ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate
CID 141255584
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 175422863
3-aminopropyl-dimethyl-prop-2-enoylazanium
CID 87384189
dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride
CID 87453745
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
CID 172734708
CID 172734708
4-prop-2-enoyloxypentanoic acid
CID 87568780

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride?
The IUPAC name of 3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride (CID 160936400) is 3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride.
What is the SMILES notation for 3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride?
The canonical SMILES for 3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride is C=CC(=O)OC(C)[N+](C)(C)CCCN.[Cl-].
What is the InChIKey of 3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride?
The InChIKey is PJGYSUQENFGYLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21N2O2.ClH/c1-5-10(13)14-9(2)12(3,4)8-6-7-11;/h5,9H,1,6-8,11H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride?
3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride has a molecular weight of 236.74 g/mol, XLogP of -2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride is sourced from PubChem (CID 160936400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).