benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate

C29H41NO4S — CID 19834289

IUPACbenzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccccc1.O=S(=O)([O-])c1c(O)ccc2ccccc12
InChIInChI=1S/C19H34N.C10H8O4S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h10-14H,4-9,15-18H2,1-3H3;1-6,11H,(H,12,13,14)/q+1;/p-1
InChIKeyLJFVQYQPXJBINN-UHFFFAOYSA-M
MW499.72 g/mol
LogP6.85
Rot. Bonds12

About benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate

benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate (PubChem CID 19834289) has the molecular formula C29H41NO4S and a molecular weight of 499.72 g/mol. Its IUPAC name is benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate.

Molecular Properties

Compound Namebenzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate
PubChem CID19834289
Molecular FormulaC29H41NO4S
Molecular Weight499.72 g/mol
Exact Mass499.28
IUPAC Namebenzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccccc1.O=S(=O)([O-])c1c(O)ccc2ccccc12
InChIInChI=1S/C19H34N.C10H8O4S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h10-14H,4-9,15-18H2,1-3H3;1-6,11H,(H,12,13,14)/q+1;/p-1
InChIKeyLJFVQYQPXJBINN-UHFFFAOYSA-M
XLogP6.85
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
benzyl(tributyl)azanium;4-methylbenzenesulfonate
CID 87092683
benzyl(tripropyl)azanium;hydrogen sulfate
CID 19980668
benzyl(tributyl)azanium;naphthalene-1-thiol
CID 173340205
benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
benzyl-butyl-didodecylazanium
CID 156729719
copper bis(2-butylnaphthalene-1-sulfonate)
CID 22368607
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-(4-bromobutyl)-dibutylazanium
CID 168867163
benzyl(tridodecyl)azanium perchlorate
CID 71370924

Frequently Asked Questions

What is the IUPAC name of benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate?
The IUPAC name of benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate (CID 19834289) is benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate.
What is the SMILES notation for benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate?
The canonical SMILES for benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate is CCCC[N+](CCCC)(CCCC)Cc1ccccc1.O=S(=O)([O-])c1c(O)ccc2ccccc12.
What is the InChIKey of benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate?
The InChIKey is LJFVQYQPXJBINN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34N.C10H8O4S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h10-14H,4-9,15-18H2,1-3H3;1-6,11H,(H,12,13,14)/q+1;/p-1.
What are the key properties of benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate?
benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate has a molecular weight of 499.72 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate is sourced from PubChem (CID 19834289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).