1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine

C16H34N3O+ — CID 163914939

IUPAC1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine
SMILESCCCC[N+]1(C)CCC(OC[C@H]2CCCN2C)C(N)C1
InChIInChI=1S/C16H34N3O/c1-4-5-10-19(3)11-8-16(15(17)12-19)20-13-14-7-6-9-18(14)2/h14-16H,4-13,17H2,1-3H3/q+1/t14-,15?,16?,19?/m1/s1
InChIKeySDWCFZWXILQDQS-XYLATYTLSA-N
MW284.47 g/mol
LogP1.44
Rot. Bonds6

About 1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine

1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine (PubChem CID 163914939) has the molecular formula C16H34N3O+ and a molecular weight of 284.47 g/mol. Its IUPAC name is 1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine.

Molecular Properties

Compound Name1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine
PubChem CID163914939
Molecular FormulaC16H34N3O+
Molecular Weight284.47 g/mol
Exact Mass284.27
IUPAC Name1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine
SMILESCCCC[N+]1(C)CCC(OC[C@H]2CCCN2C)C(N)C1
InChIInChI=1S/C16H34N3O/c1-4-5-10-19(3)11-8-16(15(17)12-19)20-13-14-7-6-9-18(14)2/h14-16H,4-13,17H2,1-3H3/q+1/t14-,15?,16?,19?/m1/s1
InChIKeySDWCFZWXILQDQS-XYLATYTLSA-N
XLogP1.44
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine?
The IUPAC name of 1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine (CID 163914939) is 1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine.
What is the SMILES notation for 1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine?
The canonical SMILES for 1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine is CCCC[N+]1(C)CCC(OC[C@H]2CCCN2C)C(N)C1.
What is the InChIKey of 1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine?
The InChIKey is SDWCFZWXILQDQS-XYLATYTLSA-N. The full InChI is InChI=1S/C16H34N3O/c1-4-5-10-19(3)11-8-16(15(17)12-19)20-13-14-7-6-9-18(14)2/h14-16H,4-13,17H2,1-3H3/q+1/t14-,15?,16?,19?/m1/s1.
What are the key properties of 1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine?
1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine has a molecular weight of 284.47 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]piperidin-1-ium-3-amine is sourced from PubChem (CID 163914939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).