hexadecyl(4-methylpent-3-en-2-yl)azanium chloride

C22H46ClN — CID 141167836

IUPAChexadecyl(4-methylpent-3-en-2-yl)azanium chloride
SMILESCCCCCCCCCCCCCCCC[NH2+]C(C)C=C(C)C.[Cl-]
InChIInChI=1S/C22H45N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(4)20-21(2)3;/h20,22-23H,5-19H2,1-4H3;1H
InChIKeyDAIVDHGKPROFLJ-UHFFFAOYSA-N
MW360.07 g/mol
LogP3.39
Rot. Bonds17

About hexadecyl(4-methylpent-3-en-2-yl)azanium chloride

hexadecyl(4-methylpent-3-en-2-yl)azanium chloride (PubChem CID 141167836) has the molecular formula C22H46ClN and a molecular weight of 360.07 g/mol. Its IUPAC name is hexadecyl(4-methylpent-3-en-2-yl)azanium chloride.

Molecular Properties

Compound Namehexadecyl(4-methylpent-3-en-2-yl)azanium chloride
PubChem CID141167836
Molecular FormulaC22H46ClN
Molecular Weight360.07 g/mol
Exact Mass359.33
IUPAC Namehexadecyl(4-methylpent-3-en-2-yl)azanium chloride
SMILESCCCCCCCCCCCCCCCC[NH2+]C(C)C=C(C)C.[Cl-]
InChIInChI=1S/C22H45N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(4)20-21(2)3;/h20,22-23H,5-19H2,1-4H3;1H
InChIKeyDAIVDHGKPROFLJ-UHFFFAOYSA-N
XLogP3.39
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.07
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadecyl(4-methylpent-3-en-2-yl)azanium chloride?
The IUPAC name of hexadecyl(4-methylpent-3-en-2-yl)azanium chloride (CID 141167836) is hexadecyl(4-methylpent-3-en-2-yl)azanium chloride.
What is the SMILES notation for hexadecyl(4-methylpent-3-en-2-yl)azanium chloride?
The canonical SMILES for hexadecyl(4-methylpent-3-en-2-yl)azanium chloride is CCCCCCCCCCCCCCCC[NH2+]C(C)C=C(C)C.[Cl-].
What is the InChIKey of hexadecyl(4-methylpent-3-en-2-yl)azanium chloride?
The InChIKey is DAIVDHGKPROFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(4)20-21(2)3;/h20,22-23H,5-19H2,1-4H3;1H.
What are the key properties of hexadecyl(4-methylpent-3-en-2-yl)azanium chloride?
hexadecyl(4-methylpent-3-en-2-yl)azanium chloride has a molecular weight of 360.07 g/mol, XLogP of 3.39, 17 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(4-methylpent-3-en-2-yl)azanium chloride is sourced from PubChem (CID 141167836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).