2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid

C20H23Cl2NO5S — CID 13375302

IUPAC2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
SMILESCC(CO)(CO)NCc1c2cccc(Cl)c2cc2c(Cl)cccc12.CS(=O)(=O)O
InChIInChI=1S/C19H19Cl2NO2.CH4O3S/c1-19(10-23,11-24)22-9-16-12-4-2-6-17(20)14(12)8-15-13(16)5-3-7-18(15)21;1-5(2,3)4/h2-8,22-24H,9-11H2,1H3;1H3,(H,2,3,4)
InChIKeyABTGDDSERFHYNC-UHFFFAOYSA-N
MW460.38 g/mol
LogP3.64
Rot. Bonds5

About 2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid

2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid (PubChem CID 13375302) has the molecular formula C20H23Cl2NO5S and a molecular weight of 460.38 g/mol. Its IUPAC name is 2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid.

Molecular Properties

Compound Name2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
PubChem CID13375302
Molecular FormulaC20H23Cl2NO5S
Molecular Weight460.38 g/mol
Exact Mass459.07
IUPAC Name2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
SMILESCC(CO)(CO)NCc1c2cccc(Cl)c2cc2c(Cl)cccc12.CS(=O)(=O)O
InChIInChI=1S/C19H19Cl2NO2.CH4O3S/c1-19(10-23,11-24)22-9-16-12-4-2-6-17(20)14(12)8-15-13(16)5-3-7-18(15)21;1-5(2,3)4/h2-8,22-24H,9-11H2,1H3;1H3,(H,2,3,4)
InChIKeyABTGDDSERFHYNC-UHFFFAOYSA-N
XLogP3.64
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 53.64
H-Bond Donors ≤ 54
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 2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
The IUPAC name of 2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid (CID 13375302) is 2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid.
What is the SMILES notation for 2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
The canonical SMILES for 2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid is CC(CO)(CO)NCc1c2cccc(Cl)c2cc2c(Cl)cccc12.CS(=O)(=O)O.
What is the InChIKey of 2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
The InChIKey is ABTGDDSERFHYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2.CH4O3S/c1-19(10-23,11-24)22-9-16-12-4-2-6-17(20)14(12)8-15-13(16)5-3-7-18(15)21;1-5(2,3)4/h2-8,22-24H,9-11H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid has a molecular weight of 460.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid is sourced from PubChem (CID 13375302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).