hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride

C27H51ClN2 — CID 174935769

IUPAChexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride
SMILESC=CCc1ccccn1.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C19H42N.C8H9N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-5-8-6-3-4-7-9-8;/h5-19H2,1-4H3;2-4,6-7H,1,5H2;1H/q+1;;/p-1
InChIKeySMBFUHUPIXBLFI-UHFFFAOYSA-M
MW439.17 g/mol
LogP4.99
Rot. Bonds17

About hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride

hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride (PubChem CID 174935769) has the molecular formula C27H51ClN2 and a molecular weight of 439.17 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride
PubChem CID174935769
Molecular FormulaC27H51ClN2
Molecular Weight439.17 g/mol
Exact Mass438.37
IUPAC Namehexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride
SMILESC=CCc1ccccn1.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C19H42N.C8H9N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-5-8-6-3-4-7-9-8;/h5-19H2,1-4H3;2-4,6-7H,1,5H2;1H/q+1;;/p-1
InChIKeySMBFUHUPIXBLFI-UHFFFAOYSA-M
XLogP4.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.17
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-prop-2-enylpyridine
CID 3015241
2-prop-2-enylpyridine;tributyl(fluoro)stannane
CID 174480224
2-undecylpyridine
CID 66882765
CID 66669094
CID 66669094
2-hexadecylpyridine;hydrate
CID 141211108
2-tetradecylpyridine;hydrochloride
CID 45489746
azanium;2-tetradecylpyridine;bromide
CID 157411341
dopentacontyl(trimethyl)azanium chloride
CID 118223354
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
trimethyl(octyl)azanium chloride
CID 24949
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride?
The IUPAC name of hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride (CID 174935769) is hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride.
What is the SMILES notation for hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride?
The canonical SMILES for hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride is C=CCc1ccccn1.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride?
The InChIKey is SMBFUHUPIXBLFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C8H9N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-5-8-6-3-4-7-9-8;/h5-19H2,1-4H3;2-4,6-7H,1,5H2;1H/q+1;;/p-1.
What are the key properties of hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride?
hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride has a molecular weight of 439.17 g/mol, XLogP of 4.99, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;2-prop-2-enylpyridine;chloride is sourced from PubChem (CID 174935769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).