heptyl(2-prop-2-enoyloxyethyl)azanium chloride

C12H24ClNO2 — CID 141468527

IUPACheptyl(2-prop-2-enoyloxyethyl)azanium chloride
SMILESC=CC(=O)OCC[NH2+]CCCCCCC.[Cl-]
InChIInChI=1S/C12H23NO2.ClH/c1-3-5-6-7-8-9-13-10-11-15-12(14)4-2;/h4,13H,2-3,5-11H2,1H3;1H
InChIKeyPIRAZOPNYGRIQP-UHFFFAOYSA-N
MW249.78 g/mol
LogP-1.75
Rot. Bonds10

About heptyl(2-prop-2-enoyloxyethyl)azanium chloride

heptyl(2-prop-2-enoyloxyethyl)azanium chloride (PubChem CID 141468527) has the molecular formula C12H24ClNO2 and a molecular weight of 249.78 g/mol. Its IUPAC name is heptyl(2-prop-2-enoyloxyethyl)azanium chloride.

Molecular Properties

Compound Nameheptyl(2-prop-2-enoyloxyethyl)azanium chloride
PubChem CID141468527
Molecular FormulaC12H24ClNO2
Molecular Weight249.78 g/mol
Exact Mass249.15
IUPAC Nameheptyl(2-prop-2-enoyloxyethyl)azanium chloride
SMILESC=CC(=O)OCC[NH2+]CCCCCCC.[Cl-]
InChIInChI=1S/C12H23NO2.ClH/c1-3-5-6-7-8-9-13-10-11-15-12(14)4-2;/h4,13H,2-3,5-11H2,1H3;1H
InChIKeyPIRAZOPNYGRIQP-UHFFFAOYSA-N
XLogP-1.75
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyloxyethyl(tetradecyl)azanium bromide
CID 141395388
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
azane;octyl prop-2-enoate
CID 175482602
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
5-hexoxypentyl prop-2-enoate
CID 141336215

Frequently Asked Questions

What is the IUPAC name of heptyl(2-prop-2-enoyloxyethyl)azanium chloride?
The IUPAC name of heptyl(2-prop-2-enoyloxyethyl)azanium chloride (CID 141468527) is heptyl(2-prop-2-enoyloxyethyl)azanium chloride.
What is the SMILES notation for heptyl(2-prop-2-enoyloxyethyl)azanium chloride?
The canonical SMILES for heptyl(2-prop-2-enoyloxyethyl)azanium chloride is C=CC(=O)OCC[NH2+]CCCCCCC.[Cl-].
What is the InChIKey of heptyl(2-prop-2-enoyloxyethyl)azanium chloride?
The InChIKey is PIRAZOPNYGRIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.ClH/c1-3-5-6-7-8-9-13-10-11-15-12(14)4-2;/h4,13H,2-3,5-11H2,1H3;1H.
What are the key properties of heptyl(2-prop-2-enoyloxyethyl)azanium chloride?
heptyl(2-prop-2-enoyloxyethyl)azanium chloride has a molecular weight of 249.78 g/mol, XLogP of -1.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl(2-prop-2-enoyloxyethyl)azanium chloride is sourced from PubChem (CID 141468527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).