sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate

C20H27N2NaO2 — CID 143760601

IUPACsodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate
SMILESCC.CCCC(CC)c1ncc(-c2cncc(C)c2)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C18H22N2O2.C2H6.Na/c1-4-6-13(5-2)17-16(18(21)22)8-15(11-20-17)14-7-12(3)9-19-10-14;1-2;/h7-11,13H,4-6H2,1-3H3,(H,21,22);1-2H3;/q;;+1/p-1
InChIKeyZLZKBFGJBLZYLC-UHFFFAOYSA-M
MW350.44 g/mol
LogP1.14
Rot. Bonds6

About sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate

sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate (PubChem CID 143760601) has the molecular formula C20H27N2NaO2 and a molecular weight of 350.44 g/mol. Its IUPAC name is sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namesodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate
PubChem CID143760601
Molecular FormulaC20H27N2NaO2
Molecular Weight350.44 g/mol
Exact Mass350.20
IUPAC Namesodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate
SMILESCC.CCCC(CC)c1ncc(-c2cncc(C)c2)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C18H22N2O2.C2H6.Na/c1-4-6-13(5-2)17-16(18(21)22)8-15(11-20-17)14-7-12(3)9-19-10-14;1-2;/h7-11,13H,4-6H2,1-3H3,(H,21,22);1-2H3;/q;;+1/p-1
InChIKeyZLZKBFGJBLZYLC-UHFFFAOYSA-M
XLogP1.14
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate (CID 143760601) is sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate.
What is the SMILES notation for sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate is CC.CCCC(CC)c1ncc(-c2cncc(C)c2)cc1C(=O)[O-].[Na+].
What is the InChIKey of sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate?
The InChIKey is ZLZKBFGJBLZYLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N2O2.C2H6.Na/c1-4-6-13(5-2)17-16(18(21)22)8-15(11-20-17)14-7-12(3)9-19-10-14;1-2;/h7-11,13H,4-6H2,1-3H3,(H,21,22);1-2H3;/q;;+1/p-1.
What are the key properties of sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate?
sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethane;2-hexan-3-yl-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 143760601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).