bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium)

C47H114N11O+3 — CID 157181985

About bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium)

bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium) (PubChem CID 157181985) has the molecular formula C47H114N11O+3 and a molecular weight of 849.50 g/mol. Its IUPAC name is bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium).

Molecular Properties

• Compound Name: bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium)
• PubChem CID: 157181985
• Molecular Formula: C47H114N11O+3
• Molecular Weight: 849.50 g/mol
• Exact Mass: 848.92
• IUPAC Name: bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium)
• SMILES: C.CCC.CCC.CN1CCCCC1.CN1CCN(C)CC1.CN1CCN(C)CC1.CN1CC[N+](C)(C)CC1.CN1CC[N+](C)(C)CC1.CN1CC[N+](C)(CCO)CC1
• InChI: InChI=1S/C8H19N2O.2C7H17N2.2C6H14N2.C6H13N.2C3H8.CH4/c1-9-3-5-10(2,6-4-9)7-8-11;2*1-8-4-6-9(2,3)7-5-8;2*1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;2*1-3-2;/h11H,3-8H2,1-2H3;2*4-7H2,1-3H3;2*3-6H2,1-2H3;2-6H2,1H3;2*3H2,1-2H3;1H4/q3*+1
• InChIKey: CKFYPYFCPOUSKD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 46.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	849.50
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium)?

The IUPAC name of bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium) (CID 157181985) is bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium).

What is the SMILES notation for bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium)?

The canonical SMILES for bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium) is C.CCC.CCC.CN1CCCCC1.CN1CCN(C)CC1.CN1CCN(C)CC1.CN1CC[N+](C)(C)CC1.CN1CC[N+](C)(C)CC1.CN1CC[N+](C)(CCO)CC1.

What is the InChIKey of bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium)?

The InChIKey is CKFYPYFCPOUSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N2O.2C7H17N2.2C6H14N2.C6H13N.2C3H8.CH4/c1-9-3-5-10(2,6-4-9)7-8-11;2*1-8-4-6-9(2,3)7-5-8;2*1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;2*1-3-2;/h11H,3-8H2,1-2H3;2*4-7H2,1-3H3;2*3-6H2,1-2H3;2-6H2,1H3;2*3H2,1-2H3;1H4/q3*+1;;;;;;.

What are the key properties of bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium)?

bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium) has a molecular weight of 849.50 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,4-dimethylpiperazine);2-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol;methane;1-methylpiperidine;propane;bis(1,1,4-trimethylpiperazin-1-ium) is sourced from PubChem (CID 157181985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).