methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium

C25H58N6O4 — CID 158275639

IUPACmethane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium
SMILESC.CCCN1CC[N+](C)([O-])CC1.CCC[N+]1([O-])CCN(C)CC1.CCC[N+]1([O-])CC[N+](C)([O-])CC1
InChIInChI=1S/C8H18N2O2.2C8H18N2O.CH4/c1-3-4-10(12)7-5-9(2,11)6-8-10;1-3-6-10(11)7-4-9(2)5-8-10;1-3-4-9-5-7-10(2,11)8-6-9;/h3-8H2,1-2H3;2*3-8H2,1-2H3;1H4
InChIKeyGJONDJQUONHJAV-UHFFFAOYSA-N
MW506.78 g/mol
LogP2.62
Rot. Bonds6

About methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium

methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium (PubChem CID 158275639) has the molecular formula C25H58N6O4 and a molecular weight of 506.78 g/mol. Its IUPAC name is methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium.

Molecular Properties

Compound Namemethane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium
PubChem CID158275639
Molecular FormulaC25H58N6O4
Molecular Weight506.78 g/mol
Exact Mass506.45
IUPAC Namemethane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium
SMILESC.CCCN1CC[N+](C)([O-])CC1.CCC[N+]1([O-])CCN(C)CC1.CCC[N+]1([O-])CC[N+](C)([O-])CC1
InChIInChI=1S/C8H18N2O2.2C8H18N2O.CH4/c1-3-4-10(12)7-5-9(2,11)6-8-10;1-3-6-10(11)7-4-9(2)5-8-10;1-3-4-9-5-7-10(2,11)8-6-9;/h3-8H2,1-2H3;2*3-8H2,1-2H3;1H4
InChIKeyGJONDJQUONHJAV-UHFFFAOYSA-N
XLogP2.62
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.78
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1,1-dimethyl-4-propylpiperazin-1-ium chloride
CID 139730617
methane;1-methyl-4-[3-(4-propylpiperazin-1-yl)propyl]piperazine;propane
CID 156885712
2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid
CID 162497028
1-oxido-1-propylpiperidin-1-ium;hydrate
CID 90041699
methane;1,1,4-trimethylpiperazin-1-ium
CID 160518182
1,4-dimethyl-1-tetracosylpiperazin-1-ium
CID 68978139
1-dodecyl-1,4-dimethylpiperazin-1-ium
CID 68979496
1,4-dimethyl-8,11-dipropyl-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
CID 15774197
1-propylpyrrolidine;hydrobromide
CID 173024709
ethane;1-methyl-4-(1-propylpiperidin-4-yl)piperidine
CID 156885500
4-butyl-1-hexyl-1-methylpiperazin-1-ium
CID 171634022
1-propyl-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 135208810

Frequently Asked Questions

What is the IUPAC name of methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium?
The IUPAC name of methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium (CID 158275639) is methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium.
What is the SMILES notation for methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium?
The canonical SMILES for methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium is C.CCCN1CC[N+](C)([O-])CC1.CCC[N+]1([O-])CCN(C)CC1.CCC[N+]1([O-])CC[N+](C)([O-])CC1.
What is the InChIKey of methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium?
The InChIKey is GJONDJQUONHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2.2C8H18N2O.CH4/c1-3-4-10(12)7-5-9(2,11)6-8-10;1-3-6-10(11)7-4-9(2)5-8-10;1-3-4-9-5-7-10(2,11)8-6-9;/h3-8H2,1-2H3;2*3-8H2,1-2H3;1H4.
What are the key properties of methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium?
methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium has a molecular weight of 506.78 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium is sourced from PubChem (CID 158275639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).