1,4-dibutyl-1-prop-2-enylpiperazin-1-ium

C15H31N2+ — CID 162410059

IUPAC1,4-dibutyl-1-prop-2-enylpiperazin-1-ium
SMILESC=CC[N+]1(CCCC)CCN(CCCC)CC1
InChIInChI=1S/C15H31N2/c1-4-7-9-16-10-14-17(12-6-3,15-11-16)13-8-5-2/h6H,3-5,7-15H2,1-2H3/q+1
InChIKeyXCRALMFKOONKGX-UHFFFAOYSA-N
MW239.43 g/mol
LogP2.90
Rot. Bonds8

About 1,4-dibutyl-1-prop-2-enylpiperazin-1-ium

1,4-dibutyl-1-prop-2-enylpiperazin-1-ium (PubChem CID 162410059) has the molecular formula C15H31N2+ and a molecular weight of 239.43 g/mol. Its IUPAC name is 1,4-dibutyl-1-prop-2-enylpiperazin-1-ium.

Molecular Properties

Compound Name1,4-dibutyl-1-prop-2-enylpiperazin-1-ium
PubChem CID162410059
Molecular FormulaC15H31N2+
Molecular Weight239.43 g/mol
Exact Mass239.25
IUPAC Name1,4-dibutyl-1-prop-2-enylpiperazin-1-ium
SMILESC=CC[N+]1(CCCC)CCN(CCCC)CC1
InChIInChI=1S/C15H31N2/c1-4-7-9-16-10-14-17(12-6-3,15-11-16)13-8-5-2/h6H,3-5,7-15H2,1-2H3/q+1
InChIKeyXCRALMFKOONKGX-UHFFFAOYSA-N
XLogP2.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Diallylpiperazine
CID 246344
1-Allyl-4-methylpiperazine
CID 12654562
8-Prop-2-enyl-8-aza-5-azoniaspiro[4.5]decane bromide
CID 44285540
1-Methyl-4-prop-2-enylpiperazine;hydrobromide
CID 45261362
2-Methyl-1,4-bis(prop-2-enyl)piperazine
CID 517346
Cambridge id 5513707
CID 870776
Cambridge id 5513711
CID 870777
1,4-Bis(2-methylprop-2-enyl)piperazine
CID 2047144
triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium
CID 5753684
1-But-2-enyl-4-(2,2,3,4,4,4-hexafluorobutyl)piperazine
CID 139714683
1-[(E)-3-fluoroprop-2-enyl]-4-methylpiperazine
CID 146499163
N,N-diethyl-N',N'-bis(prop-2-enyl)ethane-1,2-diamine
CID 261294

Frequently Asked Questions

What is the IUPAC name of 1,4-dibutyl-1-prop-2-enylpiperazin-1-ium?
The IUPAC name of 1,4-dibutyl-1-prop-2-enylpiperazin-1-ium (CID 162410059) is 1,4-dibutyl-1-prop-2-enylpiperazin-1-ium.
What is the SMILES notation for 1,4-dibutyl-1-prop-2-enylpiperazin-1-ium?
The canonical SMILES for 1,4-dibutyl-1-prop-2-enylpiperazin-1-ium is C=CC[N+]1(CCCC)CCN(CCCC)CC1.
What is the InChIKey of 1,4-dibutyl-1-prop-2-enylpiperazin-1-ium?
The InChIKey is XCRALMFKOONKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N2/c1-4-7-9-16-10-14-17(12-6-3,15-11-16)13-8-5-2/h6H,3-5,7-15H2,1-2H3/q+1.
What are the key properties of 1,4-dibutyl-1-prop-2-enylpiperazin-1-ium?
1,4-dibutyl-1-prop-2-enylpiperazin-1-ium has a molecular weight of 239.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutyl-1-prop-2-enylpiperazin-1-ium is sourced from PubChem (CID 162410059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).