3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium

C29H43Cl2NO3 — CID 67127142

IUPAC3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.COc1c(Cl)ccc(Cl)c1C(=O)[O-]
InChIInChI=1S/C21H38N.C8H6Cl2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h15,17-18,20-21H,2-14,16,19H2,1H3;2-3H,1H3,(H,11,12)/q+1;/p-1
InChIKeyANOJOYXQXLNQEG-UHFFFAOYSA-M
MW524.57 g/mol
LogP7.82
Rot. Bonds17

About 3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium

3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium (PubChem CID 67127142) has the molecular formula C29H43Cl2NO3 and a molecular weight of 524.57 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium.

Molecular Properties

Compound Name3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium
PubChem CID67127142
Molecular FormulaC29H43Cl2NO3
Molecular Weight524.57 g/mol
Exact Mass523.26
IUPAC Name3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.COc1c(Cl)ccc(Cl)c1C(=O)[O-]
InChIInChI=1S/C21H38N.C8H6Cl2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h15,17-18,20-21H,2-14,16,19H2,1H3;2-3H,1H3,(H,11,12)/q+1;/p-1
InChIKeyANOJOYXQXLNQEG-UHFFFAOYSA-M
XLogP7.82
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

azanium 3,6-dichloro-2-methoxybenzoate
CID 67127214
3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine
CID 137405087
1-hexadecylpyridin-1-ium;4-methoxybutanoate
CID 70638130
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride
CID 69137862
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
1-tridecylpyridin-1-ium iodide
CID 71429526
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium?
The IUPAC name of 3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium (CID 67127142) is 3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium.
What is the SMILES notation for 3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium?
The canonical SMILES for 3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccccc1.COc1c(Cl)ccc(Cl)c1C(=O)[O-].
What is the InChIKey of 3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium?
The InChIKey is ANOJOYXQXLNQEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C8H6Cl2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h15,17-18,20-21H,2-14,16,19H2,1H3;2-3H,1H3,(H,11,12)/q+1;/p-1.
What are the key properties of 3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium?
3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium has a molecular weight of 524.57 g/mol, XLogP of 7.82, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxybenzoate;1-hexadecylpyridin-1-ium is sourced from PubChem (CID 67127142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).