methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione)

C145H256N36O27 — CID 158947743

IUPACmethane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione)
SMILESC.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1
InChIInChI=1S/9C16H28N4O3.CH4/c9*1-14(21)3-4-15(22)19-9-11-20(12-10-19)16(23)13-18-7-5-17(2)6-8-18;/h9*3-13H2,1-2H3;1H4
InChIKeyJLAMVFSHXBCEPX-UHFFFAOYSA-N
MW2935.87 g/mol
LogP-5.90
Rot. Bonds45

About methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione)

methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione) (PubChem CID 158947743) has the molecular formula C145H256N36O27 and a molecular weight of 2935.87 g/mol. Its IUPAC name is methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione).

Molecular Properties

Compound Namemethane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione)
PubChem CID158947743
Molecular FormulaC145H256N36O27
Molecular Weight2935.87 g/mol
Exact Mass2933.98
IUPAC Namemethane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione)
SMILESC.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1
InChIInChI=1S/9C16H28N4O3.CH4/c9*1-14(21)3-4-15(22)19-9-11-20(12-10-19)16(23)13-18-7-5-17(2)6-8-18;/h9*3-13H2,1-2H3;1H4
InChIKeyJLAMVFSHXBCEPX-UHFFFAOYSA-N
XLogP-5.90
TPSA577.53 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds45
Heavy Atoms208
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002935.87
LogP ≤ 5-5.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

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Related Compounds

Methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
Bis(1-decylpiperidin-3-one);bis(1-decylpiperidin-4-one);bis(1-nonylpiperidin-2-one);bis(1-nonylpiperidin-3-one)
CID 158401722
Bis(1-butylpiperidin-2-one);bis(1-butylpiperidin-3-one);1-pentylpiperidin-3-one;bis(1-pentylpiperidin-4-one)
CID 158462963
CID 158947249
CID 158947249
Piperazine;pentakis(piperidine-2,5-dione)
CID 159815565
1-Nonylpiperidin-4-one;bis(1-octylpiperidin-2-one);bis(1-octylpiperidin-3-one)
CID 159999531
Bis(1-hexylpiperidin-2-one);bis(1-hexylpiperidin-3-one);bis(1-hexylpiperidin-4-one);bis(1-pentylpiperidin-2-one)
CID 160555203
Bis(1-heptylpiperidin-2-one);bis(1-heptylpiperidin-3-one);bis(1-heptylpiperidin-4-one);bis(1-octylpiperidin-4-one)
CID 160557550
Methane;heptakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 160808307
CID 161893313
CID 161893313
N-butyl-N-methylbutan-1-amine;1,4-diethylpiperazine;ethoxyethane;N-ethyl-N-methylethanamine;1-(4-ethylpiperazin-1-yl)butane-1,3-dione;1-(4-ethylpiperazin-1-yl)propan-1-one;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]propan-1-one;pentane;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 165051317
1,4-Diethylpiperazine;1-(4-ethylpiperazin-1-yl)butane-1,3-dione;1-(4-ethylpiperazin-1-yl)propan-1-one;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]propan-1-one;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 165067948

Frequently Asked Questions

What is the IUPAC name of methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione)?
The IUPAC name of methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione) (CID 158947743) is methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione).
What is the SMILES notation for methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione)?
The canonical SMILES for methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione) is C.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.CC(=O)CCC(=O)N1CCN(C(=O)CN2CCN(C)CC2)CC1.
What is the InChIKey of methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione)?
The InChIKey is JLAMVFSHXBCEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/9C16H28N4O3.CH4/c9*1-14(21)3-4-15(22)19-9-11-20(12-10-19)16(23)13-18-7-5-17(2)6-8-18;/h9*3-13H2,1-2H3;1H4.
What are the key properties of methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione)?
methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione) has a molecular weight of 2935.87 g/mol, XLogP of -5.90, 45 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione) is sourced from PubChem (CID 158947743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).