sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid

C32H44N2NaO5S+ — CID 157302763

IUPACsodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid
SMILESCCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(CC(C)c1ccncc1)c1cc[n+](CCCCCC(=O)O)cc1.[Na+]
InChIInChI=1S/C22H30N2O2.C10H14O3S.Na/c1-3-19(17-18(2)20-8-12-23-13-9-20)21-10-15-24(16-11-21)14-6-4-5-7-22(25)26;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;/h8-13,15-16,18-19H,3-7,14,17H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);/q;;+1
InChIKeyNRXQWMXWQFJCTF-UHFFFAOYSA-N
MW591.77 g/mol
LogP3.81
Rot. Bonds14

About sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid

sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 157302763) has the molecular formula C32H44N2NaO5S+ and a molecular weight of 591.77 g/mol. Its IUPAC name is sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Namesodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid
PubChem CID157302763
Molecular FormulaC32H44N2NaO5S+
Molecular Weight591.77 g/mol
Exact Mass591.29
IUPAC Namesodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid
SMILESCCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(CC(C)c1ccncc1)c1cc[n+](CCCCCC(=O)O)cc1.[Na+]
InChIInChI=1S/C22H30N2O2.C10H14O3S.Na/c1-3-19(17-18(2)20-8-12-23-13-9-20)21-10-15-24(16-11-21)14-6-4-5-7-22(25)26;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;/h8-13,15-16,18-19H,3-7,14,17H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);/q;;+1
InChIKeyNRXQWMXWQFJCTF-UHFFFAOYSA-N
XLogP3.81
TPSA111.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 20823483
3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride
CID 159166280
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate
CID 172972808
4-(1-ethyl-3-pyridin-4-ylbutyl)pyridine
CID 18346387
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 20823486
butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
CID 54128911
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
4-butan-2-ylpyridine;3-[4-[5-(1-butylpyridin-1-ium-4-yl)heptan-2-yl]pyridin-1-ium-1-yl]propyl-trimethoxysilane;methane
CID 157252927
1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate
CID 22924831
4-(2,6-diphenyloctan-4-yl)pyridine;methane
CID 157478380

Frequently Asked Questions

What is the IUPAC name of sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid (CID 157302763) is sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid is CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(CC(C)c1ccncc1)c1cc[n+](CCCCCC(=O)O)cc1.[Na+].
What is the InChIKey of sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is NRXQWMXWQFJCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2.C10H14O3S.Na/c1-3-19(17-18(2)20-8-12-23-13-9-20)21-10-15-24(16-11-21)14-6-4-5-7-22(25)26;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;/h8-13,15-16,18-19H,3-7,14,17H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);/q;;+1.
What are the key properties of sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid?
sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 591.77 g/mol, XLogP of 3.81, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 157302763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).