methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol

C21H27NO5S2 — CID 13375286

IUPACmethanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol
SMILESCS(=O)(=O)O.CSc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12
InChIInChI=1S/C20H23NO2S.CH4O3S/c1-20(12-22,13-23)21-11-18-14-7-3-5-9-16(14)19(24-2)17-10-6-4-8-15(17)18;1-5(2,3)4/h3-10,21-23H,11-13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyLQKJGQDFJHDEKW-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.05
Rot. Bonds6

About methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol

methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol (PubChem CID 13375286) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Namemethanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol
PubChem CID13375286
Molecular FormulaC21H27NO5S2
Molecular Weight437.58 g/mol
Exact Mass437.13
IUPAC Namemethanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol
SMILESCS(=O)(=O)O.CSc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12
InChIInChI=1S/C20H23NO2S.CH4O3S/c1-20(12-22,13-23)21-11-18-14-7-3-5-9-16(14)19(24-2)17-10-6-4-8-15(17)18;1-5(2,3)4/h3-10,21-23H,11-13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyLQKJGQDFJHDEKW-UHFFFAOYSA-N
XLogP3.05
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1,3-Propanediol, 2-((6-chrysenylmethyl)amino)-2-methyl-, methanesulfonate (1:1)
CID 57061
Methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol
CID 44531666
2-[[12-[[(1,3-Dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
CID 44531664
N,N'-bis[(2-methylsulfanylnaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
CID 44531670
1,3-propanediol, 2-((benz(a)anthracen-7-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149305
1,3-propanediol, 2-((11h-benzo(b)fluoren-5-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149307
1,3-propanediol, 2-methyl-2-((5-naphthacenylmethyl)amino)-, methanesulfonate (salt)
CID 149309
1,3-propanediol, 2-((benzo(c)phenanthren-5-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149311
1,3-propanediol, 2-((benz(a)anthracen-3-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149313
1,3-propanediol, 2-((4h-cyclopenta(def)phenanthren-1-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149315
1,3-propanediol, 2-(((4,5-dihydro-6-acephenanthrylenyl)methyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149317
1,3-propanediol, 2-((6-acephenanthrylenylmethyl)amino)-2-methyl-, methanesulfonate (salt)
CID 149319

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol?
The IUPAC name of methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol (CID 13375286) is methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol?
The canonical SMILES for methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol is CS(=O)(=O)O.CSc1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12.
What is the InChIKey of methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol?
The InChIKey is LQKJGQDFJHDEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S.CH4O3S/c1-20(12-22,13-23)21-11-18-14-7-3-5-9-16(14)19(24-2)17-10-6-4-8-15(17)18;1-5(2,3)4/h3-10,21-23H,11-13H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol?
methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol has a molecular weight of 437.58 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-methyl-2-[(10-methylsulfanylanthracen-9-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 13375286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).