sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate

C22H26NNaO4 — CID 23703312

IUPACsodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate
SMILESCCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIInChI=1S/C22H27NO4.Na/c1-2-3-10-15-27-22-18(16-17-11-8-9-12-19(17)23-22)20(24)13-6-4-5-7-14-21(25)26;/h8-9,11-12,16,20,24H,2-3,5,7,10,13-15H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyZQZGJLBUDDOOFW-UHFFFAOYSA-M
MW391.44 g/mol
LogP0.15
Rot. Bonds10

About sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate

sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate (PubChem CID 23703312) has the molecular formula C22H26NNaO4 and a molecular weight of 391.44 g/mol. Its IUPAC name is sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate.

Molecular Properties

Compound Namesodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate
PubChem CID23703312
Molecular FormulaC22H26NNaO4
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Namesodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate
SMILESCCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIInChI=1S/C22H27NO4.Na/c1-2-3-10-15-27-22-18(16-17-11-8-9-12-19(17)23-22)20(24)13-6-4-5-7-14-21(25)26;/h8-9,11-12,16,20,24H,2-3,5,7,10,13-15H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyZQZGJLBUDDOOFW-UHFFFAOYSA-M
XLogP0.15
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate?
The IUPAC name of sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate (CID 23703312) is sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate.
What is the SMILES notation for sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate?
The canonical SMILES for sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate is CCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate?
The InChIKey is ZQZGJLBUDDOOFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27NO4.Na/c1-2-3-10-15-27-22-18(16-17-11-8-9-12-19(17)23-22)20(24)13-6-4-5-7-14-21(25)26;/h8-9,11-12,16,20,24H,2-3,5,7,10,13-15H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate?
sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate has a molecular weight of 391.44 g/mol, XLogP of 0.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate is sourced from PubChem (CID 23703312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).