1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid

C34H56NO2+ — CID 69295141

IUPAC1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C21H38N.C13H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h15,17-18,20-21H,2-14,16,19H2,1H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/q+1;
InChIKeyYFGKCEBEUUDJKG-UHFFFAOYSA-N
MW510.83 g/mol
LogP9.53
Rot. Bonds19

About 1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid

1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 69295141) has the molecular formula C34H56NO2+ and a molecular weight of 510.83 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID69295141
Molecular FormulaC34H56NO2+
Molecular Weight510.83 g/mol
Exact Mass510.43
IUPAC Name1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C21H38N.C13H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h15,17-18,20-21H,2-14,16,19H2,1H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/q+1;
InChIKeyYFGKCEBEUUDJKG-UHFFFAOYSA-N
XLogP9.53
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 69295141) is 1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is YFGKCEBEUUDJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N.C13H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h15,17-18,20-21H,2-14,16,19H2,1H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/q+1;.
What are the key properties of 1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid?
1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 510.83 g/mol, XLogP of 9.53, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 69295141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).