1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium

C17H30N2O+2 — CID 3053445

IUPAC1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium
SMILESCCCC[N+]1(C)CC[N+](Cc2ccccc2)(OC)CC1
InChIInChI=1S/C17H30N2O/c1-4-5-11-18(2)12-14-19(20-3,15-13-18)16-17-9-7-6-8-10-17/h6-10H,4-5,11-16H2,1-3H3/q+2
InChIKeyDLODGSXHQHEQOV-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.83
Rot. Bonds6

About 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium

1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium (PubChem CID 3053445) has the molecular formula C17H30N2O+2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium
PubChem CID3053445
Molecular FormulaC17H30N2O+2
Molecular Weight278.44 g/mol
Exact Mass278.23
IUPAC Name1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium
SMILESCCCC[N+]1(C)CC[N+](Cc2ccccc2)(OC)CC1
InChIInChI=1S/C17H30N2O/c1-4-5-11-18(2)12-14-19(20-3,15-13-18)16-17-9-7-6-8-10-17/h6-10H,4-5,11-16H2,1-3H3/q+2
InChIKeyDLODGSXHQHEQOV-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cyclizine
CID 6726
1,4-Dibenzylpiperazine
CID 200601
1-Benzylpiperazine
CID 75994
Benzyltrimethylammonium methoxide
CID 8504
1-Benzyl-4-methyl-piperazine
CID 763557
1-Benzylpiperidine
CID 76190
1-Methyl-4-(1-phenyl-ethyl)-piperazine
CID 14364677
1-Benzyl-4-(3-phenylpropyl)piperazine
CID 2845719
N,N-dimethyl-1-[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
CID 10236303
1-Benzyl-4-methylpiperidine
CID 3966943
N,N'-Ethylenebis(N-methylbenzylamine)
CID 66017
N,N-dimethyl-N',N'-dibenzylethylenediamine
CID 129279

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium (CID 3053445) is 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium is CCCC[N+]1(C)CC[N+](Cc2ccccc2)(OC)CC1.
What is the InChIKey of 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium?
The InChIKey is DLODGSXHQHEQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-4-5-11-18(2)12-14-19(20-3,15-13-18)16-17-9-7-6-8-10-17/h6-10H,4-5,11-16H2,1-3H3/q+2.
What are the key properties of 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium?
1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium has a molecular weight of 278.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 3053445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).