butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid

C20H25NO5S — CID 172847112

IUPACbutan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid
SMILESCCCCN.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C16H14O5S.C4H11N/c1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;1-2-3-4-5/h3-9H,1-2H3,(H,17,18,19);2-5H2,1H3
InChIKeyXOLMFTVQMRGXCL-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.00
Rot. Bonds5

About butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid

butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid (PubChem CID 172847112) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid.

Molecular Properties

Compound Namebutan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid
PubChem CID172847112
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Namebutan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid
SMILESCCCCN.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C16H14O5S.C4H11N/c1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;1-2-3-4-5/h3-9H,1-2H3,(H,17,18,19);2-5H2,1H3
InChIKeyXOLMFTVQMRGXCL-UHFFFAOYSA-N
XLogP4.00
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid?
The IUPAC name of butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid (CID 172847112) is butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid.
What is the SMILES notation for butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid?
The canonical SMILES for butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid is CCCCN.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid?
The InChIKey is XOLMFTVQMRGXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S.C4H11N/c1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;1-2-3-4-5/h3-9H,1-2H3,(H,17,18,19);2-5H2,1H3.
What are the key properties of butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid?
butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid has a molecular weight of 391.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid is sourced from PubChem (CID 172847112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).