2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid

C29H38N2O7S — CID 44531664

IUPAC2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
SMILESCC(CO)(CO)NCc1cc2c3ccccc3c(CNC(C)(CO)CO)cc2c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C28H34N2O4.CH4O3S/c1-27(15-31,16-32)29-13-19-11-25-24-10-6-4-8-22(24)20(14-30-28(2,17-33)18-34)12-26(25)23-9-5-3-7-21(19)23;1-5(2,3)4/h3-12,29-34H,13-18H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQNRUVKZCSIZUDH-UHFFFAOYSA-N
MW558.70 g/mol
LogP2.32
Rot. Bonds10

About 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid

2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid (PubChem CID 44531664) has the molecular formula C29H38N2O7S and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid.

Molecular Properties

Compound Name2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
PubChem CID44531664
Molecular FormulaC29H38N2O7S
Molecular Weight558.70 g/mol
Exact Mass558.24
IUPAC Name2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
SMILESCC(CO)(CO)NCc1cc2c3ccccc3c(CNC(C)(CO)CO)cc2c2ccccc12.CS(=O)(=O)O
InChIInChI=1S/C28H34N2O4.CH4O3S/c1-27(15-31,16-32)29-13-19-11-25-24-10-6-4-8-22(24)20(14-30-28(2,17-33)18-34)12-26(25)23-9-5-3-7-21(19)23;1-5(2,3)4/h3-12,29-34H,13-18H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQNRUVKZCSIZUDH-UHFFFAOYSA-N
XLogP2.32
TPSA159.35 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 52.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
The IUPAC name of 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid (CID 44531664) is 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid.
What is the SMILES notation for 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
The canonical SMILES for 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid is CC(CO)(CO)NCc1cc2c3ccccc3c(CNC(C)(CO)CO)cc2c2ccccc12.CS(=O)(=O)O.
What is the InChIKey of 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
The InChIKey is QNRUVKZCSIZUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4.CH4O3S/c1-27(15-31,16-32)29-13-19-11-25-24-10-6-4-8-22(24)20(14-30-28(2,17-33)18-34)12-26(25)23-9-5-3-7-21(19)23;1-5(2,3)4/h3-12,29-34H,13-18H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid?
2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid has a molecular weight of 558.70 g/mol, XLogP of 2.32, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid is sourced from PubChem (CID 44531664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).