bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride

C45H79ClN2O2 — CID 69137862

IUPACbis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride
SMILESC=CC(=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChIInChI=1S/2C21H38N.C3H4O2.ClH/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2-3(4)5;/h2*15,17-18,20-21H,2-14,16,19H2,1H3;2H,1H2,(H,4,5);1H/q2*+1;;/p-2
InChIKeySBJRIRCADCJLSB-UHFFFAOYSA-L
MW715.59 g/mol
LogP8.84
Rot. Bonds31

About bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride

bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride (PubChem CID 69137862) has the molecular formula C45H79ClN2O2 and a molecular weight of 715.59 g/mol. Its IUPAC name is bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride.

Molecular Properties

Compound Namebis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride
PubChem CID69137862
Molecular FormulaC45H79ClN2O2
Molecular Weight715.59 g/mol
Exact Mass714.58
IUPAC Namebis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride
SMILESC=CC(=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChIInChI=1S/2C21H38N.C3H4O2.ClH/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2-3(4)5;/h2*15,17-18,20-21H,2-14,16,19H2,1H3;2H,1H2,(H,4,5);1H/q2*+1;;/p-2
InChIKeySBJRIRCADCJLSB-UHFFFAOYSA-L
XLogP8.84
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.59
LogP ≤ 58.84
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(1-hexadecylpyridin-1-ium);prop-2-enoate;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

1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
disodium;1-hexadecylpyridin-1-ium
CID 67644127

Frequently Asked Questions

What is the IUPAC name of bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride?
The IUPAC name of bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride (CID 69137862) is bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride.
What is the SMILES notation for bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride?
The canonical SMILES for bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride is C=CC(=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-].
What is the InChIKey of bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride?
The InChIKey is SBJRIRCADCJLSB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H38N.C3H4O2.ClH/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2-3(4)5;/h2*15,17-18,20-21H,2-14,16,19H2,1H3;2H,1H2,(H,4,5);1H/q2*+1;;/p-2.
What are the key properties of bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride?
bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride has a molecular weight of 715.59 g/mol, XLogP of 8.84, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride is sourced from PubChem (CID 69137862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).