3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride

C10H21ClN2O2 — CID 161460095

IUPAC3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride
SMILESC=C(C)C(=O)OC[N+](C)(C)CCCN.[Cl-]
InChIInChI=1S/C10H21N2O2.ClH/c1-9(2)10(13)14-8-12(3,4)7-5-6-11;/h1,5-8,11H2,2-4H3;1H/q+1;/p-1
InChIKeyWBRKPXYFZIXVDT-UHFFFAOYSA-M
MW236.74 g/mol
LogP-2.51
Rot. Bonds6

About 3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride

3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride (PubChem CID 161460095) has the molecular formula C10H21ClN2O2 and a molecular weight of 236.74 g/mol. Its IUPAC name is 3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride.

Molecular Properties

Compound Name3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride
PubChem CID161460095
Molecular FormulaC10H21ClN2O2
Molecular Weight236.74 g/mol
Exact Mass236.13
IUPAC Name3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride
SMILESC=C(C)C(=O)OC[N+](C)(C)CCCN.[Cl-]
InChIInChI=1S/C10H21N2O2.ClH/c1-9(2)10(13)14-8-12(3,4)7-5-6-11;/h1,5-8,11H2,2-4H3;1H/q+1;/p-1
InChIKeyWBRKPXYFZIXVDT-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-(2-methylprop-2-enoyloxymethyl)-octylazanium chloride
CID 139894451
butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 139894446
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide
CID 88686669
ethyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium;prop-2-enamide;chloride
CID 162083894
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
deuterium monohydride;trimethyl(2-methylprop-2-enoyloxymethyl)azanium
CID 158402875
bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride
CID 160769197
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium
CID 118351338
2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium
CID 172766453
2-aminoethyl 2-methylprop-2-enoate;methane
CID 158487497
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate
CID 172718201

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride?
The IUPAC name of 3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride (CID 161460095) is 3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride.
What is the SMILES notation for 3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride?
The canonical SMILES for 3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride is C=C(C)C(=O)OC[N+](C)(C)CCCN.[Cl-].
What is the InChIKey of 3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride?
The InChIKey is WBRKPXYFZIXVDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21N2O2.ClH/c1-9(2)10(13)14-8-12(3,4)7-5-6-11;/h1,5-8,11H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride?
3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)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-(2-methylprop-2-enoyloxymethyl)azanium chloride is sourced from PubChem (CID 161460095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).