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

C16H34N2+2 — CID 77425

IUPAC1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium
SMILESC[N+]1(CCCCC1)CCCC[N+]2(CCCCC2)C
InChIInChI=1S/C16H34N2/c1-17(11-5-3-6-12-17)15-9-10-16-18(2)13-7-4-8-14-18/h3-16H2,1-2H3/q+2
InChIKeyZENRZVVLGKAAGY-UHFFFAOYSA-N
MW254.45 g/mol
LogP2.70
Rot. Bonds5

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

1-Methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium (PubChem CID 77425) has the molecular formula C16H34N2+2 and a molecular weight of 254.45 g/mol. Its IUPAC name is 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium.

Molecular Properties

Compound Name1-Methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium
PubChem CID77425
Molecular FormulaC16H34N2+2
Molecular Weight254.45 g/mol
Exact Mass254.27
IUPAC Name1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium
SMILESC[N+]1(CCCCC1)CCCC[N+]2(CCCCC2)C
InChIInChI=1S/C16H34N2/c1-17(11-5-3-6-12-17)15-9-10-16-18(2)13-7-4-8-14-18/h3-16H2,1-2H3/q+2
InChIKeyZENRZVVLGKAAGY-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity211

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.45
LogP ≤ 52.70
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?
The IUPAC name of 1-Methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium (CID 77425) is 1-methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium.
What is the SMILES notation for 1-Methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium?
The canonical SMILES for 1-Methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium is C[N+]1(CCCCC1)CCCC[N+]2(CCCCC2)C.
What is the InChIKey of 1-Methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium?
The InChIKey is ZENRZVVLGKAAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2/c1-17(11-5-3-6-12-17)15-9-10-16-18(2)13-7-4-8-14-18/h3-16H2,1-2H3/q+2.
What are the key properties of 1-Methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium?
1-Methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium has a molecular weight of 254.45 g/mol, XLogP of 2.70, 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 is sourced from PubChem (CID 77425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).