2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol

C27H54N6O8 — CID 20812534

IUPAC2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol
SMILESCCCCCCCCCCCCNc1nc(N(C(CO)CO)C(CO)CO)nc(N(C(CO)CO)C(CO)CO)n1
InChIInChI=1S/C27H54N6O8/c1-2-3-4-5-6-7-8-9-10-11-12-28-25-29-26(32(21(13-34)14-35)22(15-36)16-37)31-27(30-25)33(23(17-38)18-39)24(19-40)20-41/h21-24,34-41H,2-20H2,1H3,(H,28,29,30,31)
InChIKeyQPSMQXGJGRNGTM-UHFFFAOYSA-N
MW590.76 g/mol
LogP-0.77
Rot. Bonds26

About 2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol

2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol (PubChem CID 20812534) has the molecular formula C27H54N6O8 and a molecular weight of 590.76 g/mol. Its IUPAC name is 2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol
PubChem CID20812534
Molecular FormulaC27H54N6O8
Molecular Weight590.76 g/mol
Exact Mass590.40
IUPAC Name2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol
SMILESCCCCCCCCCCCCNc1nc(N(C(CO)CO)C(CO)CO)nc(N(C(CO)CO)C(CO)CO)n1
InChIInChI=1S/C27H54N6O8/c1-2-3-4-5-6-7-8-9-10-11-12-28-25-29-26(32(21(13-34)14-35)22(15-36)16-37)31-27(30-25)33(23(17-38)18-39)24(19-40)20-41/h21-24,34-41H,2-20H2,1H3,(H,28,29,30,31)
InChIKeyQPSMQXGJGRNGTM-UHFFFAOYSA-N
XLogP-0.77
TPSA219.02 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 5-0.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol 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-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol (CID 20812534) is 2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol is CCCCCCCCCCCCNc1nc(N(C(CO)CO)C(CO)CO)nc(N(C(CO)CO)C(CO)CO)n1.
What is the InChIKey of 2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol?
The InChIKey is QPSMQXGJGRNGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N6O8/c1-2-3-4-5-6-7-8-9-10-11-12-28-25-29-26(32(21(13-34)14-35)22(15-36)16-37)31-27(30-25)33(23(17-38)18-39)24(19-40)20-41/h21-24,34-41H,2-20H2,1H3,(H,28,29,30,31).
What are the key properties of 2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol?
2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol has a molecular weight of 590.76 g/mol, XLogP of -0.77, 26 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(1,3-dihydroxypropan-2-yl)amino]-6-(dodecylamino)-1,3,5-triazin-2-yl]-(1,3-dihydroxypropan-2-yl)amino]propane-1,3-diol is sourced from PubChem (CID 20812534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).