azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid

C20H25NO5S — CID 174406688

IUPACazane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid
SMILESCCCCc1cc(S(=O)(=O)O)cc2c(OC)c3ccccc3c(OC)c12.N
InChIInChI=1S/C20H22O5S.H3N/c1-4-5-8-13-11-14(26(21,22)23)12-17-18(13)20(25-3)16-10-7-6-9-15(16)19(17)24-2;/h6-7,9-12H,4-5,8H2,1-3H3,(H,21,22,23);1H3
InChIKeyXHJGVEKYIQHAGP-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.76
Rot. Bonds6

About azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid

azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid (PubChem CID 174406688) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid.

Molecular Properties

Compound Nameazane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid
PubChem CID174406688
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Nameazane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid
SMILESCCCCc1cc(S(=O)(=O)O)cc2c(OC)c3ccccc3c(OC)c12.N
InChIInChI=1S/C20H22O5S.H3N/c1-4-5-8-13-11-14(26(21,22)23)12-17-18(13)20(25-3)16-10-7-6-9-15(16)19(17)24-2;/h6-7,9-12H,4-5,8H2,1-3H3,(H,21,22,23);1H3
InChIKeyXHJGVEKYIQHAGP-UHFFFAOYSA-N
XLogP4.76
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid
CID 172847112
sodium;hydride;4-propylnaphthalene-2-sulfonic acid
CID 173430311
CID 87740772
CID 87740772
1,9,10-trimethoxy-2-pentylanthracene
CID 175607146
8-decylnaphthalene-2-sulfonic acid
CID 101315066
azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid
CID 174758788
4,7-dipentylnaphthalene-2-sulfonic acid
CID 101323953
4,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319657
benzenesulfonic acid;nonane
CID 158294552
10-methoxyanthracene-2-sulfonic acid
CID 18779959
azane;benzenesulfonic acid;2-octylbenzenesulfonic acid
CID 173294193
CID 87495207
CID 87495207

Frequently Asked Questions

What is the IUPAC name of azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid?
The IUPAC name of azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid (CID 174406688) is azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid.
What is the SMILES notation for azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid?
The canonical SMILES for azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid is CCCCc1cc(S(=O)(=O)O)cc2c(OC)c3ccccc3c(OC)c12.N.
What is the InChIKey of azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid?
The InChIKey is XHJGVEKYIQHAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S.H3N/c1-4-5-8-13-11-14(26(21,22)23)12-17-18(13)20(25-3)16-10-7-6-9-15(16)19(17)24-2;/h6-7,9-12H,4-5,8H2,1-3H3,(H,21,22,23);1H3.
What are the key properties of azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid?
azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid has a molecular weight of 391.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid is sourced from PubChem (CID 174406688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).