1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one

C53H105N8O5+ — CID 161253685

IUPAC1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCN(C(C)C)CC1.CC(C)CC(=O)N1CCN(C)CC1.CC(C)CC(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C12H24N2O.C11H23N2O.C10H20N2O.2C10H19NO/c1-10(2)9-12(15)14-7-5-13(6-8-14)11(3)4;1-10(2)9-11(14)12-5-7-13(3,4)8-6-12;1-9(2)8-10(13)12-6-4-11(3)5-7-12;2*1-9(2)8-10(12)11-6-4-3-5-7-11/h10-11H,5-9H2,1-4H3;10H,5-9H2,1-4H3;9H,4-8H2,1-3H3;2*9H,3-8H2,1-2H3/q;+1;;;
InChIKeyVBPOSBWJVUIQQB-UHFFFAOYSA-N
MW934.47 g/mol
LogP7.43
Rot. Bonds11

About 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one

1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 161253685) has the molecular formula C53H105N8O5+ and a molecular weight of 934.47 g/mol. Its IUPAC name is 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
PubChem CID161253685
Molecular FormulaC53H105N8O5+
Molecular Weight934.47 g/mol
Exact Mass933.82
IUPAC Name1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCN(C(C)C)CC1.CC(C)CC(=O)N1CCN(C)CC1.CC(C)CC(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C12H24N2O.C11H23N2O.C10H20N2O.2C10H19NO/c1-10(2)9-12(15)14-7-5-13(6-8-14)11(3)4;1-10(2)9-11(14)12-5-7-13(3,4)8-6-12;1-9(2)8-10(13)12-6-4-11(3)5-7-12;2*1-9(2)8-10(12)11-6-4-3-5-7-11/h10-11H,5-9H2,1-4H3;10H,5-9H2,1-4H3;9H,4-8H2,1-3H3;2*9H,3-8H2,1-2H3/q;+1;;;
InChIKeyVBPOSBWJVUIQQB-UHFFFAOYSA-N
XLogP7.43
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.47
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one with MolForge

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Related Compounds

1-(3,5-Dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone
CID 3338710
Methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
2,2-Dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;2-methyl-1-(4-methylpiperazin-1-yl)pentan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)pentan-1-one;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;1-(4-methylpiperazin-1-yl)butan-1-one;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)heptan-1-one;1-(4-methylpiperazin-1-yl)hexan-1-one;1-(4-methylpiperazin-1-yl)pentan-1-one;1-(4-methylpiperazin-1-yl)propan-1-one
CID 157421676
(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;3,3-dimethyl-1-propan-2-ylpiperidine;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 158075959
Methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 158211986
1-[4-(Dimethylamino)piperidin-1-yl]-3-methylbutan-1-one;2,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 158534491
(2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)
CID 158792186
1-Ethyl-4-propan-2-ylpiperazine;4-ethyl-1-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperazine;1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-(1-propan-2-ylpiperidin-4-yl)ethanone;1-propan-2-ylpyrrolidine
CID 158893731
(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;3,3-dimethyl-1-propan-2-ylpiperidine;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 159002186
1-Tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;2,2-dimethyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;2,2-dimethyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2,2-dimethylpropyl)-4-ethylpiperazine;methane
CID 159410648
1-[4-(Dimethylamino)piperidin-1-yl]-3-methylbutan-1-one;2,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 159462569
4-tert-butyl-N,N-diethylpiperazine-1-carboxamide;4-tert-butyl-N,N-dimethylpiperazine-1-carboxamide;4-tert-butyl-N-ethyl-N-methylpiperazine-1-carboxamide;4-tert-butyl-N-methyl-N-propan-2-ylpiperazine-1-carboxamide;1-(4-tert-butylpiperazin-1-yl)butan-1-one;1-(4-tert-butylpiperazin-1-yl)-3,3-dimethylbutan-1-one;1-(4-tert-butylpiperazin-1-yl)-3-methylbutan-1-one;N-methyl-N-(2-methylpropyl)-4-propan-2-ylpiperazine-1-carboxamide;4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one
CID 159660905

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one (CID 161253685) is 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one is CC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCCCC1.CC(C)CC(=O)N1CCN(C(C)C)CC1.CC(C)CC(=O)N1CCN(C)CC1.CC(C)CC(=O)N1CC[N+](C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is VBPOSBWJVUIQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O.C11H23N2O.C10H20N2O.2C10H19NO/c1-10(2)9-12(15)14-7-5-13(6-8-14)11(3)4;1-10(2)9-11(14)12-5-7-13(3,4)8-6-12;1-9(2)8-10(13)12-6-4-11(3)5-7-12;2*1-9(2)8-10(12)11-6-4-3-5-7-11/h10-11H,5-9H2,1-4H3;10H,5-9H2,1-4H3;9H,4-8H2,1-3H3;2*9H,3-8H2,1-2H3/q;+1;;;.
What are the key properties of 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 934.47 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpiperazin-4-ium-1-yl)-3-methylbutan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 161253685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).