methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)

C109H211N27O9 — CID 157103397

IUPACmethane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
SMILESC.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/9C12H23N3O.CH4/c9*1-13-7-9-14(10-8-13)11-12(16)15-5-3-2-4-6-15;/h9*2-11H2,1H3;1H4
InChIKeyAGAHXZOLXIXAKJ-UHFFFAOYSA-N
MW2044.07 g/mol
LogP2.85
Rot. Bonds18

About methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)

methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone) (PubChem CID 157103397) has the molecular formula C109H211N27O9 and a molecular weight of 2044.07 g/mol. Its IUPAC name is methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone).

Molecular Properties

Compound Namemethane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
PubChem CID157103397
Molecular FormulaC109H211N27O9
Molecular Weight2044.07 g/mol
Exact Mass2042.69
IUPAC Namemethane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
SMILESC.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/9C12H23N3O.CH4/c9*1-13-7-9-14(10-8-13)11-12(16)15-5-3-2-4-6-15;/h9*2-11H2,1H3;1H4
InChIKeyAGAHXZOLXIXAKJ-UHFFFAOYSA-N
XLogP2.85
TPSA241.11 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002044.07
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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Frequently Asked Questions

What is the IUPAC name of methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)?
The IUPAC name of methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone) (CID 157103397) is methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone).
What is the SMILES notation for methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)?
The canonical SMILES for methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone) is C.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.CN1CCN(CC(=O)N2CCCCC2)CC1.
What is the InChIKey of methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)?
The InChIKey is AGAHXZOLXIXAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/9C12H23N3O.CH4/c9*1-13-7-9-14(10-8-13)11-12(16)15-5-3-2-4-6-15;/h9*2-11H2,1H3;1H4.
What are the key properties of methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)?
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone) has a molecular weight of 2044.07 g/mol, XLogP of 2.85, 18 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone) is sourced from PubChem (CID 157103397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).