azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride

C17H49ClN10O — CID 159014911

IUPACazane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.OC1CCN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H28N6O.ClH.4H3N.4H2/c24-14-7-12-23(13-14)17-19-15(21-8-3-1-4-9-21)18-16(20-17)22-10-5-2-6-11-22;;;;;;;;;/h14,24H,1-13H2;1H;4*1H3;4*1H
InChIKeyWBVZITFNUHOOJO-UHFFFAOYSA-N
MW445.10 g/mol
LogP3.48
Rot. Bonds3

About azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride

azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride (PubChem CID 159014911) has the molecular formula C17H49ClN10O and a molecular weight of 445.10 g/mol. Its IUPAC name is azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Nameazane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride
PubChem CID159014911
Molecular FormulaC17H49ClN10O
Molecular Weight445.10 g/mol
Exact Mass444.38
IUPAC Nameazane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.OC1CCN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H28N6O.ClH.4H3N.4H2/c24-14-7-12-23(13-14)17-19-15(21-8-3-1-4-9-21)18-16(20-17)22-10-5-2-6-11-22;;;;;;;;;/h14,24H,1-13H2;1H;4*1H3;4*1H
InChIKeyWBVZITFNUHOOJO-UHFFFAOYSA-N
XLogP3.48
TPSA208.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.10
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride?
The IUPAC name of azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride (CID 159014911) is azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride.
What is the SMILES notation for azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride?
The canonical SMILES for azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride is Cl.N.N.N.N.OC1CCN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride?
The InChIKey is WBVZITFNUHOOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O.ClH.4H3N.4H2/c24-14-7-12-23(13-14)17-19-15(21-8-3-1-4-9-21)18-16(20-17)22-10-5-2-6-11-22;;;;;;;;;/h14,24H,1-13H2;1H;4*1H3;4*1H.
What are the key properties of azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride?
azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride has a molecular weight of 445.10 g/mol, XLogP of 3.48, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;molecular hydrogen;hydrochloride is sourced from PubChem (CID 159014911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).