butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride

C28H56ClNO4 — CID 158892635

IUPACbutane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride
SMILESCC(O)CO.CCCCCCCCCCCCCCCC[n+]1ccccc1.OCCCCO.[Cl-]
InChIInChI=1S/C21H38N.C4H10O2.C3H8O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;5-3-1-2-4-6;1-3(5)2-4;/h15,17-18,20-21H,2-14,16,19H2,1H3;5-6H,1-4H2;3-5H,2H2,1H3;1H/q+1;;;/p-1
InChIKeyCXEOOCLVMOJGNB-UHFFFAOYSA-M
MW506.21 g/mol
LogP2.57
Rot. Bonds19

About butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride

butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride (PubChem CID 158892635) has the molecular formula C28H56ClNO4 and a molecular weight of 506.21 g/mol. Its IUPAC name is butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride.

Molecular Properties

Compound Namebutane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride
PubChem CID158892635
Molecular FormulaC28H56ClNO4
Molecular Weight506.21 g/mol
Exact Mass505.39
IUPAC Namebutane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride
SMILESCC(O)CO.CCCCCCCCCCCCCCCC[n+]1ccccc1.OCCCCO.[Cl-]
InChIInChI=1S/C21H38N.C4H10O2.C3H8O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;5-3-1-2-4-6;1-3(5)2-4;/h15,17-18,20-21H,2-14,16,19H2,1H3;5-6H,1-4H2;3-5H,2H2,1H3;1H/q+1;;;/p-1
InChIKeyCXEOOCLVMOJGNB-UHFFFAOYSA-M
XLogP2.57
TPSA84.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.21
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
disodium;1-hexadecylpyridin-1-ium
CID 67644127

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride?
The IUPAC name of butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride (CID 158892635) is butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride.
What is the SMILES notation for butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride?
The canonical SMILES for butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride is CC(O)CO.CCCCCCCCCCCCCCCC[n+]1ccccc1.OCCCCO.[Cl-].
What is the InChIKey of butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride?
The InChIKey is CXEOOCLVMOJGNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C4H10O2.C3H8O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;5-3-1-2-4-6;1-3(5)2-4;/h15,17-18,20-21H,2-14,16,19H2,1H3;5-6H,1-4H2;3-5H,2H2,1H3;1H/q+1;;;/p-1.
What are the key properties of butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride?
butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride has a molecular weight of 506.21 g/mol, XLogP of 2.57, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride is sourced from PubChem (CID 158892635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).