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

C28H34N2O4 — CID 44531665

IUPAC2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2c3ccccc3c(CNC(C)(CO)CO)cc2c2ccccc12
InChIInChI=1S/C28H34N2O4/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/h3-12,29-34H,13-18H2,1-2H3
InChIKeyJBCZHYAAZWROSK-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.81
Rot. Bonds10

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

2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol (PubChem CID 44531665) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 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.

Molecular Properties

Compound Name2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol
PubChem CID44531665
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2c3ccccc3c(CNC(C)(CO)CO)cc2c2ccccc12
InChIInChI=1S/C28H34N2O4/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/h3-12,29-34H,13-18H2,1-2H3
InChIKeyJBCZHYAAZWROSK-UHFFFAOYSA-N
XLogP2.81
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 52.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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?
The IUPAC name of 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol (CID 44531665) is 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol.
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?
The canonical SMILES for 2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol is CC(CO)(CO)NCc1cc2c3ccccc3c(CNC(C)(CO)CO)cc2c2ccccc12.
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?
The InChIKey is JBCZHYAAZWROSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/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/h3-12,29-34H,13-18H2,1-2H3.
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?
2-[[12-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]chrysen-6-yl]methylamino]-2-methylpropane-1,3-diol has a molecular weight of 462.59 g/mol, XLogP of 2.81, 10 rotatable bonds, 6 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 44531665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).