4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide

C11H21BrN2 — CID 155817839

IUPAC4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide
SMILESC=CC[N+]1(CC=C)CCN(C)CC1.[Br-]
InChIInChI=1S/C11H21N2.BrH/c1-4-8-13(9-5-2)10-6-12(3)7-11-13;/h4-5H,1-2,6-11H2,3H3;1H/q+1;/p-1
InChIKeyLUZMNCNPBYXCQQ-UHFFFAOYSA-M
MW261.21 g/mol
LogP-1.88
Rot. Bonds4

About 4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide

4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide (PubChem CID 155817839) has the molecular formula C11H21BrN2 and a molecular weight of 261.21 g/mol. Its IUPAC name is 4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide.

Molecular Properties

Compound Name4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide
PubChem CID155817839
Molecular FormulaC11H21BrN2
Molecular Weight261.21 g/mol
Exact Mass260.09
IUPAC Name4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide
SMILESC=CC[N+]1(CC=C)CCN(C)CC1.[Br-]
InChIInChI=1S/C11H21N2.BrH/c1-4-8-13(9-5-2)10-6-12(3)7-11-13;/h4-5H,1-2,6-11H2,3H3;1H/q+1;/p-1
InChIKeyLUZMNCNPBYXCQQ-UHFFFAOYSA-M
XLogP-1.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 5-1.88
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

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CID 246344
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CID 153522
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1-Methyl-4-prop-2-enylpiperazine;hydrobromide
CID 45261362
2-Methyl-1,4-bis(prop-2-enyl)piperazine
CID 517346
1,4-Dipropenylpiperazine
CID 134821216
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
1-Prop-2-enyl-4-propylpiperazine
CID 13460160
1-Propan-2-yl-4-prop-2-enylpiperazine
CID 20613816
1-Pentan-3-yl-4-prop-2-enylpiperazine
CID 20735227
1-Pentyl-4-prop-2-enylpiperazine
CID 66656054

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide?
The IUPAC name of 4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide (CID 155817839) is 4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide.
What is the SMILES notation for 4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide?
The canonical SMILES for 4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide is C=CC[N+]1(CC=C)CCN(C)CC1.[Br-].
What is the InChIKey of 4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide?
The InChIKey is LUZMNCNPBYXCQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2.BrH/c1-4-8-13(9-5-2)10-6-12(3)7-11-13;/h4-5H,1-2,6-11H2,3H3;1H/q+1;/p-1.
What are the key properties of 4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide?
4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide has a molecular weight of 261.21 g/mol, XLogP of -1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-bis(prop-2-enyl)piperazin-1-ium bromide is sourced from PubChem (CID 155817839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).