1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide

C16H34Br2N2 — CID 24842960

IUPAC1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide
SMILESC[N+]1(CCCC[N+]2(C)CCCCC2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C16H34N2.2BrH/c1-17(11-5-3-6-12-17)15-9-10-16-18(2)13-7-4-8-14-18;;/h3-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyLTHRUPFRRUUVAB-UHFFFAOYSA-L
MW414.27 g/mol
LogP-2.96
Rot. Bonds5

About 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide

1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide (PubChem CID 24842960) has the molecular formula C16H34Br2N2 and a molecular weight of 414.27 g/mol. Its IUPAC name is 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide.

Molecular Properties

Compound Name1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide
PubChem CID24842960
Molecular FormulaC16H34Br2N2
Molecular Weight414.27 g/mol
Exact Mass412.11
IUPAC Name1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide
SMILESC[N+]1(CCCC[N+]2(C)CCCCC2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C16H34N2.2BrH/c1-17(11-5-3-6-12-17)15-9-10-16-18(2)13-7-4-8-14-18;;/h3-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyLTHRUPFRRUUVAB-UHFFFAOYSA-L
XLogP-2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 5-2.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide?
The IUPAC name of 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide (CID 24842960) is 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide.
What is the SMILES notation for 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide?
The canonical SMILES for 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide is C[N+]1(CCCC[N+]2(C)CCCCC2)CCCCC1.[Br-].[Br-].
What is the InChIKey of 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide?
The InChIKey is LTHRUPFRRUUVAB-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H34N2.2BrH/c1-17(11-5-3-6-12-17)15-9-10-16-18(2)13-7-4-8-14-18;;/h3-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide?
1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide has a molecular weight of 414.27 g/mol, XLogP of -2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium dibromide is sourced from PubChem (CID 24842960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).