2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid

C24H26ClNO5S — CID 14371431

IUPAC2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
SMILESCC(CO)(CO)NCc1c2ccccc2c(Cl)c2cc3ccccc3cc12.CS(=O)(=O)O
InChIInChI=1S/C23H22ClNO2.CH4O3S/c1-23(13-26,14-27)25-12-21-17-8-4-5-9-18(17)22(24)20-11-16-7-3-2-6-15(16)10-19(20)21;1-5(2,3)4/h2-11,25-27H,12-14H2,1H3;1H3,(H,2,3,4)
InChIKeyLOTKZSHTOMRBSJ-UHFFFAOYSA-N
MW475.99 g/mol
LogP4.14
Rot. Bonds5

About 2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid

2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid (PubChem CID 14371431) has the molecular formula C24H26ClNO5S and a molecular weight of 475.99 g/mol. Its IUPAC name is 2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid.

Molecular Properties

Compound Name2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
PubChem CID14371431
Molecular FormulaC24H26ClNO5S
Molecular Weight475.99 g/mol
Exact Mass475.12
IUPAC Name2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
SMILESCC(CO)(CO)NCc1c2ccccc2c(Cl)c2cc3ccccc3cc12.CS(=O)(=O)O
InChIInChI=1S/C23H22ClNO2.CH4O3S/c1-23(13-26,14-27)25-12-21-17-8-4-5-9-18(17)22(24)20-11-16-7-3-2-6-15(16)10-19(20)21;1-5(2,3)4/h2-11,25-27H,12-14H2,1H3;1H3,(H,2,3,4)
InChIKeyLOTKZSHTOMRBSJ-UHFFFAOYSA-N
XLogP4.14
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.99
LogP ≤ 54.14
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-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
The IUPAC name of 2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid (CID 14371431) is 2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid.
What is the SMILES notation for 2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
The canonical SMILES for 2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid is CC(CO)(CO)NCc1c2ccccc2c(Cl)c2cc3ccccc3cc12.CS(=O)(=O)O.
What is the InChIKey of 2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
The InChIKey is LOTKZSHTOMRBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2.CH4O3S/c1-23(13-26,14-27)25-12-21-17-8-4-5-9-18(17)22(24)20-11-16-7-3-2-6-15(16)10-19(20)21;1-5(2,3)4/h2-11,25-27H,12-14H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid has a molecular weight of 475.99 g/mol, XLogP of 4.14, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid is sourced from PubChem (CID 14371431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).