2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride

C21H26ClNO3S — CID 14370025

IUPAC2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride
SMILESCC(CO)(CO)NCc1c2ccccc2c(SCCO)c2ccccc12.Cl
InChIInChI=1S/C21H25NO3S.ClH/c1-21(13-24,14-25)22-12-19-15-6-2-4-8-17(15)20(26-11-10-23)18-9-5-3-7-16(18)19;/h2-9,22-25H,10-14H2,1H3;1H
InChIKeyAWBADXXTBRSGCK-UHFFFAOYSA-N
MW407.96 g/mol
LogP3.33
Rot. Bonds8

About 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride

2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride (PubChem CID 14370025) has the molecular formula C21H26ClNO3S and a molecular weight of 407.96 g/mol. Its IUPAC name is 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride
PubChem CID14370025
Molecular FormulaC21H26ClNO3S
Molecular Weight407.96 g/mol
Exact Mass407.13
IUPAC Name2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride
SMILESCC(CO)(CO)NCc1c2ccccc2c(SCCO)c2ccccc12.Cl
InChIInChI=1S/C21H25NO3S.ClH/c1-21(13-24,14-25)22-12-19-15-6-2-4-8-17(15)20(26-11-10-23)18-9-5-3-7-16(18)19;/h2-9,22-25H,10-14H2,1H3;1H
InChIKeyAWBADXXTBRSGCK-UHFFFAOYSA-N
XLogP3.33
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.96
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The IUPAC name of 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride (CID 14370025) is 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The canonical SMILES for 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride is CC(CO)(CO)NCc1c2ccccc2c(SCCO)c2ccccc12.Cl.
What is the InChIKey of 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The InChIKey is AWBADXXTBRSGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S.ClH/c1-21(13-24,14-25)22-12-19-15-6-2-4-8-17(15)20(26-11-10-23)18-9-5-3-7-16(18)19;/h2-9,22-25H,10-14H2,1H3;1H.
What are the key properties of 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride?
2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride has a molecular weight of 407.96 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(2-hydroxyethylsulfanyl)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol;hydrochloride is sourced from PubChem (CID 14370025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).