dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride

C12H24ClNO2 — CID 171783670

IUPACdimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
SMILESC=CC(=O)OC(C)[N+](C)(C)CCCCC.[Cl-]
InChIInChI=1S/C12H24NO2.ClH/c1-6-8-9-10-13(4,5)11(3)15-12(14)7-2;/h7,11H,2,6,8-10H2,1,3-5H3;1H/q+1;/p-1
InChIKeyDFKVDOHTEMGNCI-UHFFFAOYSA-M
MW249.78 g/mol
LogP-0.67
Rot. Bonds7

About dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride

dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride (PubChem CID 171783670) has the molecular formula C12H24ClNO2 and a molecular weight of 249.78 g/mol. Its IUPAC name is dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
PubChem CID171783670
Molecular FormulaC12H24ClNO2
Molecular Weight249.78 g/mol
Exact Mass249.15
IUPAC Namedimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
SMILESC=CC(=O)OC(C)[N+](C)(C)CCCCC.[Cl-]
InChIInChI=1S/C12H24NO2.ClH/c1-6-8-9-10-13(4,5)11(3)15-12(14)7-2;/h7,11H,2,6,8-10H2,1,3-5H3;1H/q+1;/p-1
InChIKeyDFKVDOHTEMGNCI-UHFFFAOYSA-M
XLogP-0.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride?
The IUPAC name of dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride (CID 171783670) is dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride.
What is the SMILES notation for dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride?
The canonical SMILES for dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride is C=CC(=O)OC(C)[N+](C)(C)CCCCC.[Cl-].
What is the InChIKey of dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride?
The InChIKey is DFKVDOHTEMGNCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO2.ClH/c1-6-8-9-10-13(4,5)11(3)15-12(14)7-2;/h7,11H,2,6,8-10H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride?
dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride has a molecular weight of 249.78 g/mol, XLogP of -0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride is sourced from PubChem (CID 171783670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).