9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium

C32H50NO5S+ — CID 87446751

IUPAC9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C16H36N.C16H14O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15/h5-16H2,1-4H3;3-9H,1-2H3,(H,17,18,19)/q+1;
InChIKeyJVPWYSWGOWHZEW-UHFFFAOYSA-N
MW560.82 g/mol
LogP8.26
Rot. Bonds15

About 9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium

9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium (PubChem CID 87446751) has the molecular formula C32H50NO5S+ and a molecular weight of 560.82 g/mol. Its IUPAC name is 9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium.

Molecular Properties

Compound Name9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium
PubChem CID87446751
Molecular FormulaC32H50NO5S+
Molecular Weight560.82 g/mol
Exact Mass560.34
IUPAC Name9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C16H36N.C16H14O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15/h5-16H2,1-4H3;3-9H,1-2H3,(H,17,18,19)/q+1;
InChIKeyJVPWYSWGOWHZEW-UHFFFAOYSA-N
XLogP8.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium?
The IUPAC name of 9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium (CID 87446751) is 9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium.
What is the SMILES notation for 9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium?
The canonical SMILES for 9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium?
The InChIKey is JVPWYSWGOWHZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C16H14O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15/h5-16H2,1-4H3;3-9H,1-2H3,(H,17,18,19)/q+1;.
What are the key properties of 9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium?
9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium has a molecular weight of 560.82 g/mol, XLogP of 8.26, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxyanthracene-2-sulfonic acid;tetrabutylazanium is sourced from PubChem (CID 87446751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).